Diff of the two buildlogs: -- --- b1/build.log 2024-01-27 15:32:47.275001836 +0000 +++ b2/build.log 2024-01-27 18:38:16.196019757 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Feb 28 07:42:37 -12 2025 -I: pbuilder-time-stamp: 1740771757 +I: Current time: Sun Jan 28 05:32:58 +14 2024 +I: pbuilder-time-stamp: 1706369578 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/861532/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2889789/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-amd64. +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 Jan 27 15:33 /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/2889789/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2889789/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='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=16 ' - DISTRIBUTION='bookworm' - HOME='/root' - HOST_ARCH='amd64' + 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]="x86_64-pc-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=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=15 ' + DIRSTACK=() + DISTRIBUTION=bookworm + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='93e8a828005c419b8efba3aa9a0d44bb' - 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='861532' - PS1='# ' - PS2='> ' + INVOCATION_ID=00b88395b1a64802b2f8a0698e3748d0 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=2889789 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.a64QXxT7/pbuilderrc_lebf --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.a64QXxT7/b1 --logfile b1/build.log gromacs_2022.5-2.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://85.184.249.68:3128' + 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.a64QXxT7/pbuilderrc_4aTO --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.a64QXxT7/b2 --logfile b2/build.log gromacs_2022.5-2.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://78.137.99.97:3128 I: uname -a - Linux ionos5-amd64 6.5.0-0.deb12.4-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.5.10-1~bpo12+1 (2023-11-23) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-17-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.69-1 (2023-12-30) x86_64 GNU/Linux I: ls -l /bin total 5632 -rwxr-xr-x 1 root root 1265648 Apr 23 2023 bash @@ -141,7 +173,7 @@ -rwxr-xr-x 1 root root 56240 Sep 20 2022 rmdir -rwxr-xr-x 1 root root 27560 Jul 28 2023 run-parts -rwxr-xr-x 1 root root 126424 Jan 5 2023 sed - lrwxrwxrwx 1 root root 4 Jan 5 2023 sh -> dash + lrwxrwxrwx 1 root root 9 Jan 27 15:33 sh -> /bin/bash -rwxr-xr-x 1 root root 43888 Sep 20 2022 sleep -rwxr-xr-x 1 root root 85008 Sep 20 2022 stty -rwsr-xr-x 1 root root 72000 Mar 23 2023 su @@ -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/861532/tmp/hooks/D02_print_environment finished +I: user script /srv/workspace/pbuilder/2889789/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -547,7 +579,7 @@ Get: 288 http://deb.debian.org/debian bookworm/main amd64 texlive-latex-recommended all 2022.20230122-3 [8880 kB] Get: 289 http://deb.debian.org/debian bookworm/main amd64 texlive-pictures all 2022.20230122-3 [15.8 MB] Get: 290 http://deb.debian.org/debian bookworm/main amd64 texlive-latex-extra all 2022.20230122-4 [19.2 MB] -Fetched 292 MB in 5s (63.6 MB/s) +Fetched 292 MB in 13s (21.6 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 ... 18148 files and directories currently installed.) @@ -1480,8 +1512,8 @@ Setting up tzdata (2023c-5+deb12u1) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Feb 28 19:45:56 UTC 2025. -Universal Time is now: Fri Feb 28 19:45:56 UTC 2025. +Local time is now: Sat Jan 27 15:36:06 UTC 2024. +Universal Time is now: Sat Jan 27 15:36:06 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libgts-0.7-5:amd64 (0.7.6+darcs121130-5+b1) ... @@ -1768,7 +1800,11 @@ 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/2889789/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for bookworm +I: user script /srv/workspace/pbuilder/2889789/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 @@ -2603,156 +2639,156 @@ -- Build files have been written to: /build/reproducible-path/gromacs-2022.5/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j16 -C build/basic +/usr/bin/make -j15 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/basic/CMakeFiles /build/reproducible-path/gromacs-2022.5/build/basic//CMakeFiles/progress.marks /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 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 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' -/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 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' +/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 && /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' 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= +/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' -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 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= -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 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/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' -/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/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 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend 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= +/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' /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' 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 -msse4.1 -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/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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/scanner.cpp +/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' make[3]: Entering 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 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 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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/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' 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 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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 -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 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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse4.1 -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 +/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' 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 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -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 +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 -msse4.1 -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/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 -msse4.1 -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 +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +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 -msse4.1 -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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/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/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 -msse4.1 -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/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 -msse4.1 -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/basic' +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= +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 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/build/reproducible-path/gromacs-2022.5/src/programs/view/xdlghi.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o -MF CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o.d -o CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/xdlgitem.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 -msse4.1 -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 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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/basic/src/gromacs && /usr/bin/cc -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/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 -msse4.1 -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/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 -msse4.1 -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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 0%] Built target mdrun_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 2%] Built target view_objlib +[ 4%] Built target thread_mpi +[ 4%] Built target mdrun_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 6%] Built target thread_mpi +[ 6%] Built target view_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 8%] Built target linearalgebra make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' @@ -2817,7 +2853,6 @@ 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 -msse4.1 -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/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 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/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 -msse4.1 -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/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 -O3 -DNDEBUG -fPIC -msse4.1 -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 -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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-Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxassert.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/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined 73 | #define HWLOC_VERSION "2.8.0" @@ -2827,6 +2862,7 @@ /usr/include/x86_64-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/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 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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxassert.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 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxomp.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 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src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/ikeyvaluetreeerror.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 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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/init.cpp @@ -3574,13 +3610,6 @@ 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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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse4.1 -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 -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 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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/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 -msse4.1 -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 -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 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-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 -msse4.1 -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 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: @@ -3622,6 +3651,7 @@ /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 -msse4.1 -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 = 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] @@ -3631,6 +3661,7 @@ /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 -msse4.1 -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 = 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] @@ -3640,8 +3671,6 @@ /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 -msse4.1 -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 -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 -msse4.1 -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 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] @@ -3660,7 +3689,6 @@ /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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 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 = StateEnergyEntry]' 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] @@ -3679,6 +3707,7 @@ /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/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 -msse4.1 -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 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] @@ -3688,6 +3717,13 @@ /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 -msse4.1 -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/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 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-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 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CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectioncollection.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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectionoptionmanager.cpp 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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selelem.cpp @@ -3710,11 +3746,11 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 95%] 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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/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= @@ -3723,18 +3759,18 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -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 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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 make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/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/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 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CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/gmxcalculatorcpu.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 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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/x86_64-linux-gnu/libX11.so -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 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 -msse4.1 -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 @@ -3743,9 +3779,9 @@ 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 -msse4.1 -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 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 -msse4.1 -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 -msse4.1 -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 -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 -msse4.1 -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 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 -msse4.1 -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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/conversions.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/convertGmxToNblib.cpp @@ -3760,17 +3796,17 @@ 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' 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= -/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' 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' -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' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 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api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/samples && /usr/bin/c++ -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/basic/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/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -3784,139 +3820,139 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/basic/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -j16 -C build/basic-dp +/usr/bin/make -j15 -C build/basic-dp 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 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2022.5/build/basic-dp//CMakeFiles/progress.marks /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 -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 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 /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= +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 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= +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 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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 && /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= +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 -msse4.1 -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/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-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/lmfit_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/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp 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-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 -msse4.1 -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 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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/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]: 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[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 -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 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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 -fPIC -msse4.1 -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 +/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]: 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 -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 -msse4.1 -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 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-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/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 -msse4.1 -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 -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 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-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/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 -msse4.1 -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]: 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= -[ 0%] Built target release-version-info -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/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' -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]: 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/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 -msse4.1 -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 +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 -msse4.1 -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 +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/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/eigensolver.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 -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 -msse4.1 -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 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-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/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 -msse4.1 -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 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]: 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' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -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/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 -msse4.1 -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 +[ 0%] Built target release-version-info +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' 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 -msse4.1 -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 +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 -msse4.1 -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 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/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 -I/build/reproducible-path/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/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 -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 -msse4.1 -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/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include 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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/filter.cpp.o -MF CMakeFiles/view_objlib.dir/view/filter.cpp.o.d -o CMakeFiles/view_objlib.dir/view/filter.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/filter.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 -msse4.1 -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/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 -msse4.1 -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 -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/molps.cpp.o -MF CMakeFiles/view_objlib.dir/view/molps.cpp.o.d -o CMakeFiles/view_objlib.dir/view/molps.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/molps.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/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 -msse4.1 -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/nmol.cpp.o -MF CMakeFiles/view_objlib.dir/view/nmol.cpp.o.d -o CMakeFiles/view_objlib.dir/view/nmol.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/nmol.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 -msse4.1 -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 @@ -3931,14 +3967,14 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 0%] Built target mdrun_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 4%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 4%] Built target scanner +[ 2%] Built target view_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 6%] Built target view_objlib +[ 6%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 8%] Built target linearalgebra make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 8%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 10%] 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/basic-dp' @@ -3998,7 +4034,6 @@ 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 -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 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-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 -msse4.1 -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 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/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 -msse4.1 -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 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/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 -msse4.1 -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 -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 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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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxassert.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" @@ -4008,6 +4043,7 @@ /usr/include/x86_64-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 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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxassert.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 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxomp.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 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src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/ikeyvaluetreeerror.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 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CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/init.cpp @@ -4761,7 +4797,6 @@ 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 -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 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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-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 -msse4.1 -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 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 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/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 -msse4.1 -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 -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 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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/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 -msse4.1 -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 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: @@ -4802,9 +4837,7 @@ /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 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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-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 -msse4.1 -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-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 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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 -msse4.1 -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 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: @@ -4815,6 +4848,7 @@ /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 -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 -msse4.1 -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 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] @@ -4842,8 +4876,6 @@ /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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectionoptionmanager.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] @@ -4862,6 +4894,10 @@ /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 = 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 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-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 -msse4.1 -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 +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 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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 +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 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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 +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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/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 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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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selelem.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 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 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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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selmethod.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selmethod.cpp @@ -4884,9 +4920,9 @@ /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/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]: 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]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' @@ -4898,8 +4934,8 @@ 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 -msse4.1 -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 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 -msse4.1 -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 -msse4.1 -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/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 -msse4.1 -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 /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/x86_64-linux-gnu/libX11.so -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 -msse4.1 -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 -msse4.1 -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 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 -msse4.1 -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 @@ -4909,9 +4945,9 @@ 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 -msse4.1 -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-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 -msse4.1 -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 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 -msse4.1 -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-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 -msse4.1 -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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 97%] Built target gmx +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 -msse4.1 -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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/conversions.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/convertGmxToNblib.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/setup.cpp @@ -4923,17 +4959,17 @@ /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/methane-water-integration.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/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[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 && /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= +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 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 -/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 cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.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/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2022.5/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' @@ -4945,7 +4981,7 @@ 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 make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -j16 -C build/basic tests +/usr/bin/make -j15 -C build/basic tests make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -4955,78 +4991,78 @@ /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 -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/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' 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 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/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[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]: 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]: 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 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--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/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/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/basic' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -/usr/bin/make -f 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/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 +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[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'. -make[4]: 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/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[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]: 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 +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 CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.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 && /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/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_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/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' -[ 0%] Built target mdrun_objlib -/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/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' -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]: 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]: 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]: 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 '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 0%] Built target release-version-info -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -[ 1%] Built target tng_io_obj +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/CMakeFiles/thread_mpi.dir/build.make 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' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +[ 0%] Built target mdrun_objlib +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +[ 0%] Built target lmfit_objlib 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/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= -[ 1%] Built target scanner -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 4%] Built target thread_mpi +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' +[ 0%] Built target scanner 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= -[ 4%] Built target lmfit_objlib +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/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' 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' +[ 2%] Built target thread_mpi +[ 2%] Built target release-version-info +[ 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 [ 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= 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' @@ -5053,13 +5089,13 @@ [ 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 make[4]: 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= +/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 /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[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 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/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[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. @@ -5124,87 +5160,74 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 64%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend +/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 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 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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' 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-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 && /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= -/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' -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 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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/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.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/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/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.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' -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 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/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 -msse4.1 -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/api/nblib/tests/testsystems.cpp -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-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 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/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 -msse4.1 -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]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/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 && /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= make[4]: Leaving 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 -I/build/reproducible-path/gromacs-2022.5/api 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-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 +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 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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 -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/mdlib/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-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 +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\" -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 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directory '/build/reproducible-path/gromacs-2022.5/build/basic' +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\" -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 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'/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.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 -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/awh_setup.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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-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 -msse4.1 -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/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-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 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/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\" -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 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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 -msse4.1 -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 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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 -msse4.1 -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 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/build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/terminationhelper.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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 utility-mpi-test +[ 64%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make 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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 -msse4.1 -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' /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 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/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 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/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 -msse4.1 -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/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 -msse4.1 -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 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-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 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-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 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/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 -msse4.1 -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/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" "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.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 64%] Built target mdrun_test_infrastructure +[ 64%] Built target testutils-test /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/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/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= @@ -5265,6 +5287,8 @@ /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' 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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/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 @@ -5278,15 +5302,13 @@ /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' 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 -msse4.1 -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/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 -msse4.1 -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/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 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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 -msse4.1 -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 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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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-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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 density_fitting_applied_forces-test +[ 64%] Built target applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory 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-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 -isystem /build/reproducible-path/gromacs-2022.5/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 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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 -msse4.1 -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 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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 -msse4.1 -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/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\" 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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 -msse4.1 -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/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=. 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"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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/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.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 onlinehelp-test-shared +[ 64%] Built target density_fitting_applied_forces-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/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/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= +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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/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 -msse4.1 -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 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'/build/reproducible-path/gromacs-2022.5/build/basic' -[ 64%] Built target nbnxm-test +[ 64%] Built target nonbonded-fep-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' 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= @@ -5353,14 +5367,17 @@ /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' 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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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 CMakeFiles/utility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/utility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/mdmodulesnotifier.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 -msse4.1 -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/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 -msse4.1 -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/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.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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=. 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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 -msse4.1 -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/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 -msse4.1 -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_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.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 -msse4.1 -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/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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 66%] Built target awh-test +[ 64%] 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/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= @@ -5368,11 +5385,20 @@ /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 -msse4.1 -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/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 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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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-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.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 +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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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/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 -msse4.1 -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/basic' -[ 67%] Built target domdec-test +[ 64%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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/hardware/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= @@ -5380,49 +5406,25 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-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/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 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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 -msse4.1 -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 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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 -msse4.1 -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 -cd 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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 -msse4.1 -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/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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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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\" 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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 -msse4.1 -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/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\" 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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 -msse4.1 -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/domdec/tests && /usr/bin/cmake -E cmake_link_script 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" 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../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 67%] Built target domdec-mpi-test +[ 66%] 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' 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= -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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make 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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/src/include -I/build/reproducible-path/gromacs-2022.5/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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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 -/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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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 67%] Built target qmmm_applied_forces-test +[ 66%] 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' 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 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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/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT 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-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' -[ 67%] Built target fft-test +[ 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 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/mdspan/tests /build/reproducible-path/gromacs-2022.5/build/basic 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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 -msse4.1 -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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestrunners.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 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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 -msse4.1 -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 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/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/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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 68%] 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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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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/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 -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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/extents.cpp +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 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/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 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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 -msse4.1 -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/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/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 listed_forces-test +[ 68%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= -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 -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 -msse4.1 -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/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 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 68%] Built target ewald-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= +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 -msse4.1 -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 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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 +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 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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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-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 -msse4.1 -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/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 -msse4.1 -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 /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/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= @@ -5522,14 +5553,6 @@ /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 -msse4.1 -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/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 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-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 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-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 -msse4.1 -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/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 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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/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= @@ -5537,17 +5560,22 @@ /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' 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 -msse4.1 -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/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 -msse4.1 -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 -[ 72%] Built target utility-test +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\" 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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 -msse4.1 -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/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/pinnedmemorychecker.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 -msse4.1 -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/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 -msse4.1 -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/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend +/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" "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.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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 /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/mdspan.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 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/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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 70%] Built target hardware-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= @@ -5555,7 +5583,16 @@ /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' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -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/basic/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/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 /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= @@ -5563,19 +5600,20 @@ /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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 72%] Built target ewald-test +[ 70%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +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 -msse4.1 -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]: 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 /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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' 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 -msse4.1 -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/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 -msse4.1 -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 /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= @@ -5583,66 +5621,68 @@ /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 -msse4.1 -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/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 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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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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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 -msse4.1 -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/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 -msse4.1 -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/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security 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'/build/reproducible-path/gromacs-2022.5/build/basic' +[ 71%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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/simd/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 72%] Built target utility-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 -msse4.1 -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/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 -msse4.1 -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/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-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.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 74%] Built target gpu_utils-test -[ 74%] Built target restraintpotential-test +[ 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 -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 -msse4.1 -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]: 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/compat/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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/basic' 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 -msse4.1 -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/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 -msse4.1 -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/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 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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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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/random/tests && /usr/bin/c++ -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 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 74%] Built target timing-test +[ 72%] Built target timing-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= +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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/matrix.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 -msse4.1 -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/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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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 -msse4.1 -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/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.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -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 -msse4.1 -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/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 -msse4.1 -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' -[ 74%] Built target taskassignment-test +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +[ 72%] Built target taskassignment-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= @@ -5650,15 +5690,9 @@ /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 -msse4.1 -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 CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/editconf.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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 74%] Built target pull-test +[ 72%] Built target pull-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= @@ -5666,10 +5700,23 @@ /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 && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/pdb2gmx.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 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-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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 74%] Built target mdspan-test +[ 74%] Built target compat-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= @@ -5677,9 +5724,12 @@ /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' 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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 75%] Built target compat-test +[ 75%] Built target mdlib-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 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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 -msse4.1 -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/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 -msse4.1 -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 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../../../../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 -msse4.1 -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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 75%] Built target pbcutil-test +[ 75%] Built target table-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= @@ -5709,29 +5751,11 @@ /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 -msse4.1 -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/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 -msse4.1 -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/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" 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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 -msse4.1 -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 -/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 75%] Built target pdb2gmx1-test +[ 77%] Built target random-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= @@ -5739,14 +5763,17 @@ /usr/bin/make -f 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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 -msse4.1 -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/gmxana/tests && 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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 -msse4.1 -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/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 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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= @@ -5754,41 +5781,32 @@ /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 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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 -msse4.1 -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 /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 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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 -msse4.1 -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 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 77%] Built target pdb2gmx2-test +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 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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 -msse4.1 -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/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=. 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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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/basic' -[ 78%] Built target gmxana-test +[ 77%] Built target pdb2gmx1-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' 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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make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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 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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 -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 mdtypes-test +[ 77%] Built target mdtypes-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' 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/fileio/tests /build/reproducible-path/gromacs-2022.5/build/basic /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= @@ -5796,13 +5814,8 @@ /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 -msse4.1 -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/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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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/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 -msse4.1 -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/basic' -[ 79%] Built target correlations-test +[ 78%] Built target correlations-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -5810,14 +5823,17 @@ /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 -msse4.1 -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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-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 -msse4.1 -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 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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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/matrix.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=. 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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/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 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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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 energyanalysis-test +[ 79%] Built target gmxana-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= @@ -5825,54 +5841,38 @@ /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 -msse4.1 -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/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 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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/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 -msse4.1 -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/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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 +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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 81%] Built target random-test +[ 79%] Built target energyanalysis-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= 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/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 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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/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 -msse4.1 -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/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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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 -msse4.1 -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 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-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 -msse4.1 -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/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/filemd5.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 82%] Built target topology-test +[ 79%] Built target pdb2gmx2-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/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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 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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 -msse4.1 -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/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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 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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 -msse4.1 -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/basic' -[ 82%] Built target gmxpreprocess-test +[ 81%] Built target pdb2gmx3-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= @@ -5880,15 +5880,25 @@ /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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 82%] Built target mdrun-output-test +[ 82%] Built target topology-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= @@ -5896,7 +5906,14 @@ /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' 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 -msse4.1 -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 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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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers 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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 -msse4.1 -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/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 -msse4.1 -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 +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 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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 -msse4.1 -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 /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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-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 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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 -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /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 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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/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 -msse4.1 -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 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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 -msse4.1 -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 -[ 82%] Built target tool-test +[ 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' 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 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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 -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 -msse4.1 -Wno-missing-field-initializers 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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 -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 -msse4.1 -Wno-missing-field-initializers 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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 -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 -msse4.1 -Wno-missing-field-initializers 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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 -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 -msse4.1 -Wno-missing-field-initializers 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-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 -msse4.1 -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 -/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 +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 +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 -msse4.1 -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 +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd4_floatingpoint.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 82%] Built target mdrun-single-rank-algorithms-test +[ 82%] Built target tool-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= @@ -5966,31 +5979,40 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make 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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 -msse4.1 -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/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multisim.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 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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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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\" -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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 82%] Built target mdrun-output-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 -msse4.1 -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 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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 -msse4.1 -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/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 -msse4.1 -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 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-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 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-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 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-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 -msse4.1 -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 -[ 82%] Built target mdrun-tpi-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 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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 -msse4.1 -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=. 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 82%] Built target gmxpreprocess-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 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'/build/reproducible-path/gromacs-2022.5/build/basic' /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' 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-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/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 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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/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 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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 -msse4.1 -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 CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd4_floatingpoint.cpp -cd 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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 -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 +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 -msse4.1 -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/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 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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 -msse4.1 -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 make[4]: Leaving 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 -msse4.1 -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 -[ 83%] Built target options-test +[ 82%] 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= @@ -5998,14 +6020,20 @@ /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 -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/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 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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 -msse4.1 -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 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/usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 mdrun-test +[ 83%] Built target simd-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' 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-pme-test.dir/DependInfo.cmake --color= @@ -6013,12 +6041,10 @@ 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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 -msse4.1 -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/pmetest.cpp.o -MF 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../../../../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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 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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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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' -[ 85%] Built target mdrun-io-test +[ 85%] Built target options-test /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/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-basic-test.dir/DependInfo.cmake --color= @@ -6026,24 +6052,21 @@ /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 -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers 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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 -msse4.1 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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 -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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers 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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 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 86%] Built target simd-test +[ 87%] Built target fileio-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/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= @@ -6061,7 +6090,7 @@ 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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 87%] Built target math-test +[ 87%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -6069,16 +6098,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 fileio-test +[ 87%] 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= @@ -6086,34 +6111,43 @@ /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 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-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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 89%] Built target mdrun-mpi-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 89%] 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/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= -[ 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 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/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-vsites-test.dir/DependInfo.cmake --color= /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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-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 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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 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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 -msse4.1 -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/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\" 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-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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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\" -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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 90%] Built target mdrun-multisim-test +[ 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 +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-vsites-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-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-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 -msse4.1 -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/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/virtualsites.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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 89%] Built target coordinateio-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 /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-integrator-test.dir/DependInfo.cmake --color= @@ -6121,29 +6155,31 @@ /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' 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 -msse4.1 -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 -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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\" -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 -msse4.1 -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/basic' +[ 89%] Built target mdrun-non-integrator-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/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-setup-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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 -msse4.1 -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 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/usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem 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../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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\" -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 -msse4.1 -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/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= @@ -6151,6 +6187,25 @@ /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 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-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 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-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/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 -msse4.1 -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 +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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-coordination-basic-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= @@ -6158,10 +6213,12 @@ /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 -msse4.1 -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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/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 -msse4.1 -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 +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-non-integrator-test +[ 90%] Built target mdrun-mpi-coordination-coupling-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= @@ -6169,19 +6226,11 @@ /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 -msse4.1 -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 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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\" -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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 90%] Built target nblib-tpr-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= @@ -6189,12 +6238,14 @@ /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=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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\" -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 -msse4.1 -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' -[ 90%] Built target mdrun-fep-test +[ 90%] Built target mdrun-simulator-comparison-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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 /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= @@ -6202,12 +6253,9 @@ /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 -msse4.1 -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/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 -msse4.1 -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/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-coupling-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 91%] Built target mdrun-mpi-coordination-coupling-test +[ 90%] Built target mdrun-multisim-replex-equivalence-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' 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= @@ -6215,14 +6263,14 @@ /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/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 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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 -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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers 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../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a 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 -msse4.1 -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/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 -msse4.1 -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' -[ 91%] Built target mdrun-simulator-comparison-test +[ 90%] 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' 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= @@ -6230,14 +6278,13 @@ /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 /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers 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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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 -[ 91%] Built target nblib-tpr-test +[ 91%] Built target mdrun-vsites-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 /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake --color= @@ -6245,93 +6292,78 @@ /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' 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 -msse4.1 -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 CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 91%] Built target mdrun-multisim-replex-equivalence-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 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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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 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-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' -[ 93%] Built target mdrun-vsites-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 /build/reproducible-path/gromacs-2022.5/src/external -isystem 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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 -msse4.1 -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 -/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.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 93%] Built target nblib-util-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/cmdlinemodulemanagertest.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 -msse4.1 -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 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 93%] 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 -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 -msse4.1 -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 +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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-mpi-coordination-constraints-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 91%] Built target mdrun-mpi-coordination-constraints-test +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 -msse4.1 -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' +[ 93%] Built target selection-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 /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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/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 -msse4.1 -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 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 94%] Built target selection-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 /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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 mdrun-pull-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 /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +[ 94%] Built target mdrun-pull-test +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 -msse4.1 -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 +/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.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 95%] Built target mdrun-mpi-coordination-constraints-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 /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 +[ 94%] 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 -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/topology.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 -msse4.1 -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 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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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\" -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 -msse4.1 -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 make[4]: Leaving 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=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 -[ 95%] Built target mdrunutility-test 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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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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 -msse4.1 -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 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/build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/conversions.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-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-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/average.cpp make[4]: Leaving directory 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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 -msse4.1 -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 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/virials.cpp +[ 94%] Built target nblib-integration-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 -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 -msse4.1 -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 +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 -msse4.1 -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/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/shiftforces.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 /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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/cmdlinerunner.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/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/src/gromacs/math/tests && /usr/bin/cmake -E 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp @@ -6342,6 +6374,10 @@ /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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 analysisdata-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/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.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 commandline-test In member function 'virtual void {anonymous}::UnionFinderTest_WorksEmpty_Test::TestBody()': cc1plus: warning: iteration 2147483648 invokes undefined behavior [-Waggressive-loop-optimizations] In file included from /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/unionfind.cpp:43: @@ -6356,8 +6392,6 @@ [ 97%] Built target trajectoryanalysis-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 /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.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2022.5/build/basic/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.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 98%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend @@ -6365,9 +6399,11 @@ 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 /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' 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/basic' +/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.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a [ 98%] Built target nblib-tests make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [100%] Built target nblib-listed-forces-test @@ -6414,14 +6450,14 @@ 1: [ RUN ] NBlibTest.ListedForceBuffer 1: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 1: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct -1: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) +1: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (4 ms) 1: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes -1: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) +1: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (16 ms) 1: [ RUN ] NBlibTest.EndToEndListedComparison -1: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) +1: [ OK ] NBlibTest.EndToEndListedComparison (21 ms) 1: [ RUN ] NBlibTest.shiftForcesAreCorrect -1: [ OK ] NBlibTest.shiftForcesAreCorrect (33 ms) -1: [----------] 8 tests from NBlibTest (34 ms total) +1: [ OK ] NBlibTest.shiftForcesAreCorrect (37 ms) +1: [----------] 8 tests from NBlibTest (80 ms total) 1: 1: [----------] 1 test from Kernels 1: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -6430,25 +6466,25 @@ 1: 1: [----------] 1 test from FourCenter 1: [ RUN ] FourCenter.ListedForcesProperDihedralTest -1: [ OK ] FourCenter.ListedForcesProperDihedralTest (0 ms) -1: [----------] 1 test from FourCenter (0 ms total) +1: [ OK ] FourCenter.ListedForcesProperDihedralTest (2 ms) +1: [----------] 1 test from FourCenter (2 ms total) 1: 1: [----------] 7 tests from ThreeCenter 1: [ RUN ] ThreeCenter.ListedForcesG96AngleTest -1: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) +1: [ OK ] ThreeCenter.ListedForcesG96AngleTest (1 ms) 1: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest -1: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) +1: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (1 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 (0 ms) +1: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (2 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 (0 ms total) +1: [----------] 7 tests from ThreeCenter (8 ms total) 1: 1: [----------] 5 tests from TwoCenter 1: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -6458,10 +6494,10 @@ 1: [ RUN ] TwoCenter.ListedForcesCubicBondTest 1: [ OK ] TwoCenter.ListedForcesCubicBondTest (0 ms) 1: [ RUN ] TwoCenter.ListedForcesMorseBondTest -1: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) +1: [ OK ] TwoCenter.ListedForcesMorseBondTest (1 ms) 1: [ RUN ] TwoCenter.ListedForcesFeneBondTest 1: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -1: [----------] 5 tests from TwoCenter (0 ms total) +1: [----------] 5 tests from TwoCenter (3 ms total) 1: 1: [----------] 5 tests from ListedExampleData 1: [ RUN ] ListedExampleData.ComputeHarmonicBondForces @@ -6474,12 +6510,12 @@ 1: [ OK ] ListedExampleData.CanReduceForces (0 ms) 1: [ RUN ] ListedExampleData.CanReduceEnergies 1: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -1: [----------] 5 tests from ListedExampleData (0 ms total) +1: [----------] 5 tests from ListedExampleData (2 ms total) 1: 1: [----------] 1 test from LinearChainDataFixture 1: [ RUN ] LinearChainDataFixture.Multithreading -1: [ OK ] LinearChainDataFixture.Multithreading (10 ms) -1: [----------] 1 test from LinearChainDataFixture (10 ms total) +1: [ OK ] LinearChainDataFixture.Multithreading (29 ms) +1: [----------] 1 test from LinearChainDataFixture (29 ms total) 1: 1: [----------] 2 tests from ListedShims 1: [ RUN ] ListedShims.ParameterConversion @@ -6559,9 +6595,9 @@ 1: [----------] 1 test from ListedTransformations (0 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 44 tests from 22 test suites ran. (48 ms total) +1: [==========] 44 tests from 22 test suites ran. (127 ms total) 1: [ PASSED ] 44 tests. - 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.08 sec + 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.35 sec test 2 Start 2: NbLibSamplesTestArgon @@ -6572,7 +6608,7 @@ 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 0.02 sec + 2/81 Test #2: NbLibSamplesTestArgon .......................... Passed 0.12 sec test 3 Start 3: NbLibSamplesTestMethaneWater @@ -6581,7 +6617,7 @@ 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 5.324913 z -80.600098 - 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.03 sec + 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.14 sec test 4 Start 4: NbLibUtilTests @@ -6632,9 +6668,9 @@ 4: [----------] 10 tests from NblibTraitsUtils (0 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 16 tests from 2 test suites ran. (1 ms total) +4: [==========] 16 tests from 2 test suites ran. (0 ms total) 4: [ PASSED ] 16 tests. - 4/81 Test #4: NbLibUtilTests ................................. Passed 0.04 sec + 4/81 Test #4: NbLibUtilTests ................................. Passed 0.06 sec test 5 Start 5: NbLibSetupTests @@ -6750,7 +6786,7 @@ 5: [ RUN ] NbnxmSetupTest.canCreateParticleInfoAllVdv 5: [ OK ] NbnxmSetupTest.canCreateParticleInfoAllVdv (0 ms) 5: [ RUN ] NbnxmSetupTest.ewaldCoeffWorks -5: [ OK ] NbnxmSetupTest.ewaldCoeffWorks (0 ms) +5: [ OK ] NbnxmSetupTest.ewaldCoeffWorks (4 ms) 5: [ RUN ] NbnxmSetupTest.updateForcerecWorks 5: [ OK ] NbnxmSetupTest.updateForcerecWorks (0 ms) 5: [ RUN ] NbnxmSetupTest.canCheckKernelSetup @@ -6759,7 +6795,7 @@ 5: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM (0 ms) 5: [ RUN ] NbnxmSetupTest.CanCreateNbnxmCPU 5: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (0 ms) -5: [----------] 14 tests from NbnxmSetupTest (0 ms total) +5: [----------] 14 tests from NbnxmSetupTest (5 ms total) 5: 5: [----------] 1 test from VirialsTest 5: [ RUN ] VirialsTest.computeVirialTensorWorks @@ -6767,9 +6803,9 @@ 5: [----------] 1 test from VirialsTest (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 56 tests from 3 test suites ran. (2 ms total) +5: [==========] 56 tests from 3 test suites ran. (8 ms total) 5: [ PASSED ] 56 tests. - 5/81 Test #5: NbLibSetupTests ................................ Passed 0.13 sec + 5/81 Test #5: NbLibSetupTests ................................ Passed 0.42 sec test 6 Start 6: NbLibTprTests @@ -6812,7 +6848,7 @@ 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 (44 ms) +6: [ OK ] TprReaderTest.SimDBTprIsCreated (736 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]: @@ -6855,7 +6891,7 @@ 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 (35 ms) +6: [ OK ] TprReaderTest.Spc2Reads (96 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]: @@ -6889,7 +6925,7 @@ 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 (36 ms) +6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (75 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]: @@ -6923,13 +6959,13 @@ 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 (31 ms) -6: [----------] 4 tests from TprReaderTest (148 ms total) +6: [ OK ] TprReaderTest.FCfromTprDataWorks (72 ms) +6: [----------] 4 tests from TprReaderTest (980 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 4 tests from 1 test suite ran. (260 ms total) +6: [==========] 4 tests from 1 test suite ran. (1135 ms total) 6: [ PASSED ] 4 tests. - 6/81 Test #6: NbLibTprTests .................................. Passed 0.28 sec + 6/81 Test #6: NbLibTprTests .................................. Passed 1.19 sec test 7 Start 7: NbLibIntegrationTests @@ -6944,9 +6980,9 @@ 7: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect -7: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) +7: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (16 ms) 7: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -7: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) +7: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (1 ms) 7: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 7: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ExpectedNumberOfForces @@ -6956,9 +6992,9 @@ 7: [ RUN ] NBlibTest.UpdateChangesForces 7: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 7: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect -7: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) +7: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (4 ms) 7: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect -7: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) +7: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (7 ms) 7: [ RUN ] NBlibTest.CanConstructSimulationState 7: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 7: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN @@ -6979,12 +7015,12 @@ 7: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 7: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 7: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -7: [----------] 20 tests from NBlibTest (7 ms total) +7: [----------] 20 tests from NBlibTest (36 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 20 tests from 1 test suite ran. (7 ms total) +7: [==========] 20 tests from 1 test suite ran. (36 ms total) 7: [ PASSED ] 20 tests. - 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.03 sec + 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.08 sec test 8 Start 8: NbLibIntegratorTests @@ -7001,7 +7037,7 @@ 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 0.03 sec + 8/81 Test #8: NbLibIntegratorTests ........................... Passed 0.07 sec test 9 Start 9: TestUtilsUnitTests @@ -7035,7 +7071,7 @@ 9: 9: [----------] 34 tests from ReferenceDataTest 9: [ RUN ] ReferenceDataTest.HandlesSimpleData -9: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) +9: [ OK ] ReferenceDataTest.HandlesSimpleData (8 ms) 9: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 9: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesPresenceChecks @@ -7079,7 +7115,7 @@ 9: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 9: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesEmptyStrings -9: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) +9: [ OK ] ReferenceDataTest.HandlesEmptyStrings (4 ms) 9: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 9: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices @@ -7102,7 +7138,7 @@ 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 (23 ms total) 9: 9: [----------] 7 tests from FloatingPointDifferenceTest 9: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -7141,12 +7177,12 @@ 9: [ OK ] XvgTests.CheckExtra (0 ms) 9: [ RUN ] XvgTests.ReadIncorrect 9: [ OK ] XvgTests.ReadIncorrect (0 ms) -9: [----------] 4 tests from XvgTests (1 ms total) +9: [----------] 4 tests from XvgTests (2 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 59 tests from 5 test suites ran. (11 ms total) +9: [==========] 59 tests from 5 test suites ran. (29 ms total) 9: [ PASSED ] 59 tests. - 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.03 sec + 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.09 sec test 10 Start 10: TestUtilsMpiUnitTests @@ -7157,13 +7193,13 @@ 10: [----------] Global test environment set-up. 10: [----------] 1 test from MpiSelfTest 10: [ RUN ] MpiSelfTest.Runs -10: [ OK ] MpiSelfTest.Runs (20 ms) -10: [----------] 1 test from MpiSelfTest (21 ms total) +10: [ OK ] MpiSelfTest.Runs (21 ms) +10: [----------] 1 test from MpiSelfTest (22 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 1 test from 1 test suite ran. (21 ms total) +10: [==========] 1 test from 1 test suite ran. (22 ms total) 10: [ PASSED ] 1 test. -10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.05 sec +10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.06 sec test 11 Start 11: UtilityUnitTests @@ -7228,14 +7264,14 @@ 11: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 11: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 11: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment -11: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) +11: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (2 ms) 11: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 11: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 11: [ RUN ] AllocatorTest/4.Move 11: [ OK ] AllocatorTest/4.Move (0 ms) 11: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 11: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) -11: [----------] 5 tests from AllocatorTest/4 (0 ms total) +11: [----------] 5 tests from AllocatorTest/4 (2 ms total) 11: 11: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 11: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment @@ -7752,18 +7788,18 @@ 11: 11: [----------] 4 tests from KeyValueTreeSerializerTest 11: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -11: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) +11: [ OK ] KeyValueTreeSerializerTest.EmptyTree (14 ms) 11: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 11: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 11: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 11: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 11: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 11: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -11: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) +11: [----------] 4 tests from KeyValueTreeSerializerTest (14 ms total) 11: 11: [----------] 6 tests from TreeValueTransformTest 11: [ RUN ] TreeValueTransformTest.SimpleTransforms -11: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) +11: [ OK ] TreeValueTransformTest.SimpleTransforms (6 ms) 11: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 11: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 11: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject @@ -7771,15 +7807,15 @@ 11: [ RUN ] TreeValueTransformTest.ObjectFromString 11: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 11: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings -11: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) +11: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (3 ms) 11: [ RUN ] TreeValueTransformTest.ScopedTransformRules 11: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) -11: [----------] 6 tests from TreeValueTransformTest (0 ms total) +11: [----------] 6 tests from TreeValueTransformTest (11 ms total) 11: 11: [----------] 1 test from TreeValueTransformErrorTest 11: [ RUN ] TreeValueTransformErrorTest.ConversionError -11: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) -11: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) +11: [ OK ] TreeValueTransformErrorTest.ConversionError (27 ms) +11: [----------] 1 test from TreeValueTransformErrorTest (27 ms total) 11: 11: [----------] 9 tests from ListOfLists 11: [ RUN ] ListOfLists.EmptyListOfListsWorks @@ -7810,14 +7846,14 @@ 11: [ RUN ] LoggerTest.LogsToFile 11: [ OK ] LoggerTest.LogsToFile (0 ms) 11: [ RUN ] LoggerTest.LevelFilteringWorks -11: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) +11: [ OK ] LoggerTest.LevelFilteringWorks (11 ms) 11: [ RUN ] LoggerTest.LogsToMultipleStreams 11: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 11: [ RUN ] LoggerTest.LogsToMultipleFiles 11: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 11: [ RUN ] LoggerTest.LogsToStreamAndFile -11: [ OK ] LoggerTest.LogsToStreamAndFile (19 ms) -11: [----------] 7 tests from LoggerTest (20 ms total) +11: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) +11: [----------] 7 tests from LoggerTest (12 ms total) 11: 11: [----------] 4 tests from MDModulesNotifierTest 11: [ RUN ] MDModulesNotifierTest.AddConsumer @@ -7832,7 +7868,7 @@ 11: 11: [----------] 7 tests from MessageStringCollectorTest 11: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext -11: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext (0 ms) +11: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext (7 ms) 11: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesWithContext 11: [ OK ] MessageStringCollectorTest.CanAddAndClearMessagesWithContext (0 ms) 11: [ RUN ] MessageStringCollectorTest.CanAddStringMessages @@ -7845,7 +7881,7 @@ 11: [ OK ] MessageStringCollectorTest.CanMoveConstruct (0 ms) 11: [ RUN ] MessageStringCollectorTest.CanMoveAssign 11: [ OK ] MessageStringCollectorTest.CanMoveAssign (0 ms) -11: [----------] 7 tests from MessageStringCollectorTest (0 ms total) +11: [----------] 7 tests from MessageStringCollectorTest (7 ms total) 11: 11: [----------] 1 test from PathTest 11: [ RUN ] PathTest.StripSourcePrefixWorks @@ -7972,9 +8008,9 @@ 11: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 11: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectly -11: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) +11: [ OK ] TextLineWrapperTest.WrapsCorrectly (3 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks -11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) +11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (3 ms) 11: [ RUN ] TextLineWrapperTest.HandlesIndent 11: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 11: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines @@ -7985,7 +8021,7 @@ 11: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -11: [----------] 10 tests from TextLineWrapperTest (0 ms total) +11: [----------] 10 tests from TextLineWrapperTest (7 ms total) 11: 11: [----------] 3 tests from TemplateMPTest 11: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -8128,12 +8164,12 @@ 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 386 tests from 61 test suites ran. (30 ms total) +11: [==========] 386 tests from 61 test suites ran. (91 ms total) 11: [ PASSED ] 386 tests. 11: 11: YOU HAVE 1 DISABLED TEST 11: -11/81 Test #11: UtilityUnitTests ............................... Passed 0.08 sec +11/81 Test #11: UtilityUnitTests ............................... Passed 0.16 sec test 12 Start 12: UtilityMpiUnitTests @@ -8144,15 +8180,15 @@ 12: [----------] Global test environment set-up. 12: [----------] 2 tests from PhysicalNodeCommunicatorTest 12: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (2 ms) +12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 12: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (7 ms) -12: [----------] 2 tests from PhysicalNodeCommunicatorTest (10 ms total) +12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (1 ms) +12: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 2 tests from 1 test suite ran. (10 ms total) +12: [==========] 2 tests from 1 test suite ran. (2 ms total) 12: [ PASSED ] 2 tests. -12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.03 sec +12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.05 sec test 13 Start 13: GmxlibTests @@ -8163,41 +8199,41 @@ 13: [----------] Global test environment set-up. 13: [----------] 72 tests from NBInteraction/NonbondedFepTest 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (15 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (12 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (15 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (7 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (3 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (19 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (11 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 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (3 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (1 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (3 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (33 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (1 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (5 ms) 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 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (3 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 @@ -8205,7 +8241,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (2 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 @@ -8215,9 +8251,9 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (4 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (1 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 @@ -8227,9 +8263,9 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (6 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (3 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 @@ -8257,7 +8293,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (1 ms) +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 @@ -8275,7 +8311,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (4 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 @@ -8306,12 +8342,12 @@ 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 (170 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 72 tests from 1 test suite ran. (15 ms total) +13: [==========] 72 tests from 1 test suite ran. (170 ms total) 13: [ PASSED ] 72 tests. -13/81 Test #13: GmxlibTests .................................... Passed 0.05 sec +13/81 Test #13: GmxlibTests .................................... Passed 0.27 sec test 14 Start 14: MdlibUnitTest @@ -8327,25 +8363,25 @@ 14: 14: [----------] 6 tests from CalcvirTest 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox -14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (18 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (4 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (11 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (3 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (4 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -14: [----------] 6 tests from CalcvirTest (0 ms total) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (3 ms) +14: [----------] 6 tests from CalcvirTest (47 ms total) 14: 14: [----------] 2 tests from PrEbinTest 14: [ RUN ] PrEbinTest.HandlesAverages -14: [ OK ] PrEbinTest.HandlesAverages (0 ms) +14: [ OK ] PrEbinTest.HandlesAverages (16 ms) 14: [ RUN ] PrEbinTest.HandlesEmptyAverages -14: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -14: [----------] 2 tests from PrEbinTest (0 ms total) +14: [ OK ] PrEbinTest.HandlesEmptyAverages (3 ms) +14: [----------] 2 tests from PrEbinTest (20 ms total) 14: 14: [----------] 3 tests from EnergyDriftTracker 14: [ RUN ] EnergyDriftTracker.emptyWorks @@ -8358,19 +8394,19 @@ 14: 14: [----------] 4 tests from ShakeTest 14: [ RUN ] ShakeTest.ConstrainsOneBond -14: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) +14: [ OK ] ShakeTest.ConstrainsOneBond (3 ms) 14: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 14: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 14: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 14: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 14: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 14: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) -14: [----------] 4 tests from ShakeTest (0 ms total) +14: [----------] 4 tests from ShakeTest (3 ms total) 14: 14: [----------] 1 test from NullSignalTest 14: [ RUN ] NullSignalTest.NullSignallerWorks -14: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) -14: [----------] 1 test from NullSignalTest (0 ms total) +14: [ OK ] NullSignalTest.NullSignallerWorks (3 ms) +14: [----------] 1 test from NullSignalTest (3 ms total) 14: 14: [----------] 7 tests from SignalTest 14: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace @@ -8391,7 +8427,7 @@ 14: 14: [----------] 13 tests from UpdateGroupsTest 14: [ RUN ] UpdateGroupsTest.WithEthaneUA -14: [ OK ] UpdateGroupsTest.WithEthaneUA (0 ms) +14: [ OK ] UpdateGroupsTest.WithEthaneUA (3 ms) 14: [ RUN ] UpdateGroupsTest.WithMethane 14: [ OK ] UpdateGroupsTest.WithMethane (0 ms) 14: [ RUN ] UpdateGroupsTest.WithEthane @@ -8416,55 +8452,55 @@ 14: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 14: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 14: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -14: [----------] 13 tests from UpdateGroupsTest (1 ms total) +14: [----------] 13 tests from UpdateGroupsTest (5 ms total) 14: 14: [----------] 1 test from UpdateGroupsCog 14: [ RUN ] UpdateGroupsCog.ComputesCogs -14: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) -14: [----------] 1 test from UpdateGroupsCog (0 ms total) +14: [ OK ] UpdateGroupsCog.ComputesCogs (15 ms) +14: [----------] 1 test from UpdateGroupsCog (15 ms total) 14: 14: [----------] 2 tests from WholeMoleculeTransform 14: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole -14: [ OK ] WholeMoleculeTransform.MakesMoleculesWhole (0 ms) +14: [ OK ] WholeMoleculeTransform.MakesMoleculesWhole (7 ms) 14: [ RUN ] WholeMoleculeTransform.HandlesReordering -14: [ OK ] WholeMoleculeTransform.HandlesReordering (0 ms) -14: [----------] 2 tests from WholeMoleculeTransform (0 ms total) +14: [ OK ] WholeMoleculeTransform.HandlesReordering (3 ms) +14: [----------] 2 tests from WholeMoleculeTransform (11 ms total) 14: 14: [----------] 14 tests from WithParameters/ConstraintsTest 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (16 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (3 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (3 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (3 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (3 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (3 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (3 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (3 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (3 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (36 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (7 ms) -14: [----------] 14 tests from WithParameters/ConstraintsTest (20 ms total) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (16 ms) +14: [----------] 14 tests from WithParameters/ConstraintsTest (112 ms total) 14: 14: [----------] 11 tests from WithParameters/EnergyOutputTest 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/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 (2 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (43 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) @@ -8475,30 +8511,30 @@ 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 (7 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 (22 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 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (12 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 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (7 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 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (26 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 (1 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 (6 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 (1 ms) -14: [----------] 11 tests from WithParameters/EnergyOutputTest (25 ms total) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (11 ms) +14: [----------] 11 tests from WithParameters/EnergyOutputTest (149 ms total) 14: 14: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 -14: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms) +14: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (17 ms) 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 14: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms) 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 @@ -8545,7 +8581,7 @@ 14: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 14: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -14: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) +14: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (18 ms total) 14: 14: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 14: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -8629,44 +8665,44 @@ 14: 14: [----------] 16 tests from WithParameters/LeapFrogTest 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (10 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 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 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (3 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 (2 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (33 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (19 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 (0 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (8 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 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (33 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (27 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (11 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (5 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -14: [----------] 16 tests from WithParameters/LeapFrogTest (22 ms total) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (6 ms) +14: [----------] 16 tests from WithParameters/LeapFrogTest (168 ms total) 14: 14: [----------] 13 tests from WithParameters/SettleTest 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (5 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (1 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 @@ -8676,7 +8712,7 @@ 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (1 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 @@ -8686,15 +8722,15 @@ 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -14: [----------] 13 tests from WithParameters/SettleTest (7 ms total) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +14: [----------] 13 tests from WithParameters/SettleTest (18 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 155 tests from 17 test suites ran. (80 ms total) +14: [==========] 155 tests from 17 test suites ran. (574 ms total) 14: [ PASSED ] 155 tests. -14/81 Test #14: MdlibUnitTest .................................. Passed 0.21 sec +14/81 Test #14: MdlibUnitTest .................................. Passed 0.79 sec test 15 Start 15: AwhTest @@ -8707,15 +8743,15 @@ 15: [ RUN ] SerializationTest.CanSerializeDimParams 15: [ OK ] SerializationTest.CanSerializeDimParams (0 ms) 15: [ RUN ] SerializationTest.CanSerializeBiasParams -15: [ OK ] SerializationTest.CanSerializeBiasParams (0 ms) +15: [ OK ] SerializationTest.CanSerializeBiasParams (12 ms) 15: [ RUN ] SerializationTest.CanSerializeAwhParams -15: [ OK ] SerializationTest.CanSerializeAwhParams (0 ms) -15: [----------] 3 tests from SerializationTest (0 ms total) +15: [ OK ] SerializationTest.CanSerializeAwhParams (8 ms) +15: [----------] 3 tests from SerializationTest (20 ms total) 15: 15: [----------] 1 test from BiasTest 15: [ RUN ] BiasTest.DetectsCovering -15: [ OK ] BiasTest.DetectsCovering (0 ms) -15: [----------] 1 test from BiasTest (0 ms total) +15: [ OK ] BiasTest.DetectsCovering (44 ms) +15: [----------] 1 test from BiasTest (44 ms total) 15: 15: [----------] 1 test from biasGridTest 15: [ RUN ] biasGridTest.neighborhood @@ -8724,55 +8760,55 @@ 15: 15: [----------] 1 test from BiasSharingTest 15: [ RUN ] BiasSharingTest.SharingWorks -15: [ OK ] BiasSharingTest.SharingWorks (38 ms) -15: [----------] 1 test from BiasSharingTest (38 ms total) +15: [ OK ] BiasSharingTest.SharingWorks (129 ms) +15: [----------] 1 test from BiasSharingTest (129 ms total) 15: 15: [----------] 1 test from BiasFepLambdaStateTest 15: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -15: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) -15: [----------] 1 test from BiasFepLambdaStateTest (3 ms total) +15: [ OK ] BiasFepLambdaStateTest.DetectsCovering (7 ms) +15: [----------] 1 test from BiasFepLambdaStateTest (7 ms total) 15: 15: [----------] 8 tests from WithParameters/BiasTest 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (7 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (7 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (0 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (3 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (0 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (15 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (0 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (7 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (7 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) -15: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (3 ms) +15: [----------] 8 tests from WithParameters/BiasTest (56 ms total) 15: 15: [----------] 2 tests from WithParameters/BiasStateTest 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) +15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (11 ms) 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -15: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) +15: [----------] 2 tests from WithParameters/BiasStateTest (11 ms total) 15: 15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (16 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (30 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (23 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms) -15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (34 ms total) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (23 ms) +15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (96 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 21 tests from 8 test suites ran. (83 ms total) +15: [==========] 21 tests from 8 test suites ran. (369 ms total) 15: [ PASSED ] 21 tests. -15/81 Test #15: AwhTest ........................................ Passed 0.11 sec +15/81 Test #15: AwhTest ........................................ Passed 0.42 sec test 16 Start 16: DensityFittingAppliedForcesUnitTest @@ -8783,14 +8819,14 @@ 16: [----------] Global test environment set-up. 16: [----------] 2 tests from DensityFittingTest 16: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows -16: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) +16: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (16 ms) 16: [ RUN ] DensityFittingTest.SingleAtom -16: [ OK ] DensityFittingTest.SingleAtom (0 ms) -16: [----------] 2 tests from DensityFittingTest (0 ms total) +16: [ OK ] DensityFittingTest.SingleAtom (91 ms) +16: [----------] 2 tests from DensityFittingTest (108 ms total) 16: 16: [----------] 7 tests from DensityFittingAmplitudeLookupTest 16: [ RUN ] DensityFittingAmplitudeLookupTest.Unity -16: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) +16: [ OK ] DensityFittingAmplitudeLookupTest.Unity (3 ms) 16: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 16: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 16: [ RUN ] DensityFittingAmplitudeLookupTest.Masses @@ -8803,12 +8839,12 @@ 16: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 16: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 16: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) -16: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) +16: [----------] 7 tests from DensityFittingAmplitudeLookupTest (4 ms total) 16: 16: [----------] 1 test from DensityFittingForceProviderState 16: [ RUN ] DensityFittingForceProviderState.RoundTripSaving -16: [ OK ] DensityFittingForceProviderState.RoundTripSaving (0 ms) -16: [----------] 1 test from DensityFittingForceProviderState (0 ms total) +16: [ OK ] DensityFittingForceProviderState.RoundTripSaving (3 ms) +16: [----------] 1 test from DensityFittingForceProviderState (3 ms total) 16: 16: [----------] 8 tests from DensityFittingOptionsTest 16: [ RUN ] DensityFittingOptionsTest.DefaultParameters @@ -8827,12 +8863,12 @@ 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. (117 ms total) 16: [ PASSED ] 18 tests. -16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.02 sec +16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.16 sec test 17 Start 17: QMMMAppliedForcesUnitTest @@ -8843,12 +8879,12 @@ 17: [----------] Global test environment set-up. 17: [----------] 3 tests from QMMMInputGeneratorTest 17: [ RUN ] QMMMInputGeneratorTest.CanConstruct -17: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) +17: [ OK ] QMMMInputGeneratorTest.CanConstruct (8 ms) 17: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink -17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (1 ms) +17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (12 ms) 17: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink -17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -17: [----------] 3 tests from QMMMInputGeneratorTest (1 ms total) +17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (3 ms) +17: [----------] 3 tests from QMMMInputGeneratorTest (24 ms total) 17: 17: [----------] 7 tests from QMMMTopologyPreprocessorTest 17: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -8876,7 +8912,7 @@ 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 -16042113 +17: Setting the LD random seed to 1879023051 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -8887,7 +8923,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (47 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]: @@ -8911,7 +8947,7 @@ 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 -580660293 +17: Setting the LD random seed to 1541387007 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -8922,7 +8958,7 @@ 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/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -8946,7 +8982,7 @@ 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 -1082142977 +17: Setting the LD random seed to -2034238601 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -8957,7 +8993,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (18 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -8981,7 +9017,7 @@ 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 -39912961 +17: Setting the LD random seed to -102304402 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -9001,7 +9037,7 @@ 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 (25 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (111 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]: @@ -9036,7 +9072,7 @@ 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 2138759027 +17: Setting the LD random seed to 1878486511 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -9058,7 +9094,7 @@ 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 (17 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (35 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]: @@ -9081,7 +9117,7 @@ 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 -286840961 +17: Setting the LD random seed to -209731731 17: 17: Generated 3 of the 6 non-bonded parameter combinations 17: @@ -9093,8 +9129,8 @@ 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 (7 ms) -17: [----------] 7 tests from QMMMTopologyPreprocessorTest (68 ms total) +17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (53 ms) +17: [----------] 7 tests from QMMMTopologyPreprocessorTest (273 ms total) 17: 17: [----------] 9 tests from QMMMOptionsTest 17: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -9108,19 +9144,19 @@ 17: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 17: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 17: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup -17: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) +17: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (5 ms) 17: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 17: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 17: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 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: [ OK ] QMMMOptionsTest.CP2KInputProcessing (4 ms) +17: [----------] 9 tests from QMMMOptionsTest (10 ms total) 17: 17: [----------] 1 test from QMMMForceProviderTest 17: [ RUN ] QMMMForceProviderTest.CanConstructOrNot -17: [ OK ] QMMMForceProviderTest.CanConstructOrNot (0 ms) -17: [----------] 1 test from QMMMForceProviderTest (0 ms total) +17: [ OK ] QMMMForceProviderTest.CanConstructOrNot (15 ms) +17: [----------] 1 test from QMMMForceProviderTest (15 ms total) 17: 17: [----------] 1 test from QMMMTest 17: [ RUN ] QMMMTest.ForceProviderLackingInputThrows @@ -9128,9 +9164,9 @@ 17: [----------] 1 test from QMMMTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 21 tests from 5 test suites ran. (71 ms total) +17: [==========] 21 tests from 5 test suites ran. (324 ms total) 17: [ PASSED ] 21 tests. -17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.10 sec +17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.37 sec test 18 Start 18: AppliedForcesUnitTest @@ -9141,17 +9177,17 @@ 18: [----------] Global test environment set-up. 18: [----------] 3 tests from ElectricFieldTest 18: [ RUN ] ElectricFieldTest.Static -18: [ OK ] ElectricFieldTest.Static (0 ms) +18: [ OK ] ElectricFieldTest.Static (2 ms) 18: [ RUN ] ElectricFieldTest.Oscillating 18: [ OK ] ElectricFieldTest.Oscillating (0 ms) 18: [ RUN ] ElectricFieldTest.Pulsed 18: [ OK ] ElectricFieldTest.Pulsed (0 ms) -18: [----------] 3 tests from ElectricFieldTest (0 ms total) +18: [----------] 3 tests from ElectricFieldTest (3 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 3 tests from 1 test suite ran. (0 ms total) +18: [==========] 3 tests from 1 test suite ran. (3 ms total) 18: [ PASSED ] 3 tests. -18/81 Test #18: AppliedForcesUnitTest .......................... Passed 0.03 sec +18/81 Test #18: AppliedForcesUnitTest .......................... Passed 0.04 sec test 19 Start 19: ListedForcesTest @@ -9162,21 +9198,21 @@ 19: [----------] Global test environment set-up. 19: [----------] 24 tests from Bond/ListedForcesTest 19: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -19: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/0 (14 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 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -19: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/3 (1 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/4 -19: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/4 (1 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 (0 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/6 (2 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/7 -19: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/7 (1 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/8 19: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/9 @@ -9184,7 +9220,7 @@ 19: [ RUN ] Bond/ListedForcesTest.Ifunc/10 19: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/11 -19: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/11 (1 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/12 19: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/13 @@ -9196,7 +9232,7 @@ 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: [ OK ] Bond/ListedForcesTest.Ifunc/17 (1 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/18 19: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/19 @@ -9206,14 +9242,14 @@ 19: [ RUN ] Bond/ListedForcesTest.Ifunc/21 19: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/22 -19: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/22 (5 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 (38 ms total) 19: 19: [----------] 33 tests from Angle/ListedForcesTest 19: [ RUN ] Angle/ListedForcesTest.Ifunc/0 -19: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/0 (1 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/1 19: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/2 @@ -9225,7 +9261,7 @@ 19: [ RUN ] Angle/ListedForcesTest.Ifunc/5 19: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/6 -19: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/6 (1 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/7 19: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/8 @@ -9235,19 +9271,19 @@ 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 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/11 (1 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 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/14 -19: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/14 (1 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 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/16 (1 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/17 -19: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/17 (1 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/18 19: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/19 @@ -9261,30 +9297,30 @@ 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 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/24 (1 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/25 19: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/26 -19: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/26 (1 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/27 -19: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/27 (1 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/28 19: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/29 -19: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/29 (1 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/30 19: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 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 (0 ms) -19: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) +19: [----------] 33 tests from Angle/ListedForcesTest (24 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 (0 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (1 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 @@ -9317,7 +9353,7 @@ 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 (3 ms total) +19: [----------] 18 tests from Dihedral/ListedForcesTest (7 ms total) 19: 19: [----------] 12 tests from Polarize/ListedForcesTest 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -9325,7 +9361,7 @@ 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 19: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (4 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 19: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 @@ -9343,8 +9379,8 @@ 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 19: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (4 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -19: [----------] 12 tests from Polarize/ListedForcesTest (6 ms total) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (2 ms) +19: [----------] 12 tests from Polarize/ListedForcesTest (13 ms total) 19: 19: [----------] 18 tests from Restraints/ListedForcesTest 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -9366,7 +9402,7 @@ 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 19: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (1 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 19: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 @@ -9383,16 +9419,16 @@ 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 (4 ms total) +19: [----------] 18 tests from Restraints/ListedForcesTest (6 ms total) 19: 19: [----------] 3 tests from BondZeroLength/ListedForcesTest 19: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 -19: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (0 ms) +19: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (4 ms) 19: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/1 19: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 19: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -19: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) +19: [----------] 3 tests from BondZeroLength/ListedForcesTest (4 ms total) 19: 19: [----------] 3 tests from AngleZero/ListedForcesTest 19: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 @@ -9405,13 +9441,13 @@ 19: 19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (1 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 -19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (7 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 @@ -9423,12 +9459,12 @@ 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 (0 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (5 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 (0 ms) -19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (17 ms total) 19: 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 19: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -9452,9 +9488,9 @@ 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 132 tests from 9 test suites ran. (30 ms total) +19: [==========] 132 tests from 9 test suites ran. (114 ms total) 19: [ PASSED ] 132 tests. -19/81 Test #19: ListedForcesTest ............................... Passed 0.07 sec +19/81 Test #19: ListedForcesTest ............................... Passed 0.19 sec test 20 Start 20: NbnxmTests @@ -9500,12 +9536,12 @@ 20: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 20: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 20: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) -20: [----------] 18 tests from KernelSetupTest (0 ms total) +20: [----------] 18 tests from KernelSetupTest (4 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 18 tests from 1 test suite ran. (0 ms total) +20: [==========] 18 tests from 1 test suite ran. (5 ms total) 20: [ PASSED ] 18 tests. -20/81 Test #20: NbnxmTests ..................................... Passed 0.03 sec +20/81 Test #20: NbnxmTests ..................................... Passed 0.04 sec test 21 Start 21: CommandLineUnitTests @@ -9516,16 +9552,16 @@ 21: [----------] Global test environment set-up. 21: [----------] 3 tests from CommandLineHelpModuleTest 21: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -21: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) +21: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (6 ms) 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 (1 ms total) +21: [ OK ] CommandLineHelpModuleTest.ExportsHelp (2 ms) +21: [----------] 3 tests from CommandLineHelpModuleTest (9 ms total) 21: 21: [----------] 7 tests from CommandLineHelpWriterTest 21: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes -21: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) +21: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (2 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 21: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions @@ -9538,11 +9574,11 @@ 21: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 21: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -21: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) +21: [----------] 7 tests from CommandLineHelpWriterTest (6 ms total) 21: 21: [----------] 6 tests from CommandLineModuleManagerTest 21: [ RUN ] CommandLineModuleManagerTest.RunsModule -21: [ OK ] CommandLineModuleManagerTest.RunsModule (1 ms) +21: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 21: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 21: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 21: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet @@ -9553,23 +9589,23 @@ 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 -21: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) +21: [ OK ] CommandLineParserTest.HandlesSingleValues (3 ms) 21: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 21: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 21: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 21: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 21: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument -21: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) +21: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (2 ms) 21: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 21: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 21: [ RUN ] CommandLineParserTest.HandlesString 21: [ OK ] CommandLineParserTest.HandlesString (0 ms) 21: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues -21: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) +21: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (6 ms) 21: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 21: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 21: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers @@ -9582,7 +9618,7 @@ 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 (12 ms total) 21: 21: [----------] 6 tests from CommandLineProgramContextTest 21: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -9653,12 +9689,12 @@ 21: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 21: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 21: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -21: [----------] 22 tests from ParseCommonArgsTest (1 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. (7 ms total) +21: [==========] 60 tests from 7 test suites ran. (32 ms total) 21: [ PASSED ] 60 tests. -21/81 Test #21: CommandLineUnitTests ........................... Passed 0.04 sec +21/81 Test #21: CommandLineUnitTests ........................... Passed 0.06 sec test 22 Start 22: DomDecTests @@ -9694,7 +9730,7 @@ 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 0.03 sec +22/81 Test #22: DomDecTests .................................... Passed 0.04 sec test 23 Start 23: DomDecMpiTests @@ -9705,19 +9741,19 @@ 23: [----------] Global test environment set-up. 23: [----------] 4 tests from HaloExchangeTest 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (18 ms) +23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (50 ms) 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (11 ms) +23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (37 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (23 ms) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (22 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (15 ms) -23: [----------] 4 tests from HaloExchangeTest (70 ms total) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (31 ms) +23: [----------] 4 tests from HaloExchangeTest (142 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 4 tests from 1 test suite ran. (71 ms total) +23: [==========] 4 tests from 1 test suite ran. (142 ms total) 23: [ PASSED ] 4 tests. -23/81 Test #23: DomDecMpiTests ................................. Passed 0.19 sec +23/81 Test #23: DomDecMpiTests ................................. Passed 0.34 sec test 24 Start 24: EwaldUnitTests @@ -9730,7 +9766,7 @@ 24: [ RUN ] SeparatePmeRanksPermittedTest.ZeroPmeDisableReasons 24: [ OK ] SeparatePmeRanksPermittedTest.ZeroPmeDisableReasons (0 ms) 24: [ RUN ] SeparatePmeRanksPermittedTest.CanBeDisabled -24: [ OK ] SeparatePmeRanksPermittedTest.CanBeDisabled (0 ms) +24: [ OK ] SeparatePmeRanksPermittedTest.CanBeDisabled (8 ms) 24: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonFlag 24: [ OK ] SeparatePmeRanksPermittedTest.OneDisableReasonFlag (0 ms) 24: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonText @@ -9739,137 +9775,137 @@ 24: [ OK ] SeparatePmeRanksPermittedTest.TwoDisableReasonText (0 ms) 24: [ RUN ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText 24: [ OK ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText (0 ms) -24: [----------] 6 tests from SeparatePmeRanksPermittedTest (0 ms total) +24: [----------] 6 tests from SeparatePmeRanksPermittedTest (8 ms total) 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (338 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 (5 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (10 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: [ 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 (2 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (10 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (5 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (7 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: [ 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 (2 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (5 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 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (6 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (16 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 (6 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 (7 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 (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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (4 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (7 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 (1 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (11 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 (3 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (12 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (9 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 (1 ms) +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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (9 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (1 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 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 (15 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 (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (10 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 (4 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (8 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 (1 ms) +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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (9 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (1 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 (1 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 (26 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (6 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (5 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (1 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (1 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (5 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (2 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 (2 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (1 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 @@ -9881,49 +9917,49 @@ 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 (3 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 (2 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 (2 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (23 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (1 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (3 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 (2 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 (2 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (1 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (3 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (1 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (1 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (23 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (5 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 (3 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (3 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 @@ -9933,32 +9969,32 @@ 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 (1 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 (2 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 (5 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (3 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (2 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (29 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 (1 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (2 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (13 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (9 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 (3 ms) -24: [----------] 108 tests from Pme_SplineAndSpreadTest (184 ms total) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (12 ms) +24: [----------] 108 tests from Pme_SplineAndSpreadTest (838 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_ @@ -9974,7 +10010,7 @@ 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_ (8 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_ @@ -9990,7 +10026,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_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_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (7 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_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_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10006,7 +10042,7 @@ 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_ (0 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_ (6 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_ @@ -10022,9 +10058,9 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_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_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (7 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -10038,7 +10074,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_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_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_ (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_ (2 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 (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_ @@ -10070,7 +10106,7 @@ 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_ (0 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_ (6 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_ @@ -10088,7 +10124,7 @@ 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_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_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_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_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -10118,9 +10154,9 @@ 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_ (0 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_ (4 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: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 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_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -10150,9 +10186,9 @@ 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_ (0 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_ (9 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: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 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_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -10182,7 +10218,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (5 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_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_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10217,7 +10253,7 @@ 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 (22 ms total) +24: [----------] 64 tests from Pme_SolveTest (76 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_ @@ -10233,7 +10269,7 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (4 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_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_rect_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_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10283,7 +10319,7 @@ 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_ (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: [ 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 (4 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_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -10297,7 +10333,7 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_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_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: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (11 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 (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_ @@ -10329,7 +10365,7 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_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_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (5 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_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_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_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_YZX_ @@ -10348,7 +10384,7 @@ 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 (34 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_ @@ -10364,9 +10400,9 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (3 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (1 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_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: @@ -10380,9 +10416,9 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_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_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: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (5 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 (0 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 (1 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: @@ -10414,7 +10450,7 @@ 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_ (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: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (5 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_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -10430,7 +10466,7 @@ 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_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_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (1 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_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_second_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: @@ -10444,7 +10480,7 @@ 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_ (0 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_ (9 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_ @@ -10476,10 +10512,10 @@ 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_ (0 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_ (5 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 (12 ms total) +24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (39 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_ @@ -10559,9 +10595,9 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_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_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (12 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (1 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_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_LJ_order_YZX_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -10609,7 +10645,7 @@ 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_ (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 (0 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 (1 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: @@ -10641,7 +10677,7 @@ 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (9 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_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: @@ -10655,7 +10691,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (7 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ @@ -10703,7 +10739,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (1 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10735,26 +10771,26 @@ 24: 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 (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_ -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: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (8 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 (21 ms total) +24: [----------] 64 tests from PmeDiffEps_SolveTest (60 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 -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (2 ms) 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: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (4 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 (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 -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (6 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 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: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (7 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 (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms @@ -10774,7 +10810,7 @@ 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 (0 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (3 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 @@ -10810,7 +10846,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (8 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -10828,11 +10864,11 @@ 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 (0 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (8 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 -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (7 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms @@ -10866,7 +10902,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (8 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms @@ -10874,7 +10910,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (6 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms @@ -10885,11 +10921,11 @@ 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 (26 ms total) +24: [----------] 72 tests from Pme_GatherTest (93 ms total) 24: 24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 -24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) +24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (9 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 @@ -10898,35 +10934,35 @@ 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (3 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (4 ms total) +24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (13 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 (3 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (10 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (10 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 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (4 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (11 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (7 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (10 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (8 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (15 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 @@ -10936,23 +10972,23 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (5 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (10 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (10 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (63 ms total) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (14 ms) +24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (154 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 407 tests from 9 test suites ran. (344 ms total) +24: [==========] 407 tests from 9 test suites ran. (1317 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_ @@ -11051,7 +11087,7 @@ 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 0.46 sec +24/81 Test #24: EwaldUnitTests ................................. Passed 1.54 sec test 25 Start 25: FFTUnitTests @@ -11062,50 +11098,50 @@ 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 (57 ms) 25: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (27 ms) -25: [----------] 2 tests from ManyFFTTest (34 ms total) +25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (83 ms) +25: [----------] 2 tests from ManyFFTTest (141 ms total) 25: 25: [----------] 1 test from FFTTest 25: [ RUN ] FFTTest.Real2DLength18_15Test -25: [ OK ] FFTTest.Real2DLength18_15Test (7 ms) -25: [----------] 1 test from FFTTest (7 ms total) +25: [ OK ] FFTTest.Real2DLength18_15Test (17 ms) +25: [----------] 1 test from FFTTest (25 ms total) 25: 25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (1 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (5 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (1 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 (6 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (5 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (9 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (7 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (13 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (16 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (50 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (24 ms) -25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (56 ms total) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (62 ms) +25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (160 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: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) -25: [----------] 2 tests from Works/ParameterizedFFTTest3D (3 ms total) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (6 ms) +25: [----------] 2 tests from Works/ParameterizedFFTTest3D (9 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 15 tests from 4 test suites ran. (103 ms total) +25: [==========] 15 tests from 4 test suites ran. (337 ms total) 25: [ PASSED ] 15 tests. -25/81 Test #25: FFTUnitTests ................................... Passed 0.23 sec +25/81 Test #25: FFTUnitTests ................................... Passed 0.51 sec test 26 Start 26: GpuUtilsUnitTests @@ -11311,7 +11347,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 64 tests from 22 test suites ran. (1 ms total) 26: [ PASSED ] 64 tests. -26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.15 sec +26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.24 sec test 27 Start 27: HardwareUnitTests @@ -11322,19 +11358,19 @@ 27: [----------] Global test environment set-up. 27: [----------] 1 test from CpuInfoTest 27: [ RUN ] CpuInfoTest.SupportLevel -27: [ OK ] CpuInfoTest.SupportLevel (40 ms) -27: [----------] 1 test from CpuInfoTest (40 ms total) +27: [ OK ] CpuInfoTest.SupportLevel (41 ms) +27: [----------] 1 test from CpuInfoTest (41 ms total) 27: 27: [----------] 4 tests from HardwareTopologyTest 27: [ RUN ] HardwareTopologyTest.Execute -27: [ OK ] HardwareTopologyTest.Execute (96 ms) +27: [ OK ] HardwareTopologyTest.Execute (101 ms) 27: [ RUN ] HardwareTopologyTest.HwlocExecute -27: [ OK ] HardwareTopologyTest.HwlocExecute (59 ms) +27: [ OK ] HardwareTopologyTest.HwlocExecute (95 ms) 27: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (44 ms) +27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (113 ms) 27: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (72 ms) -27: [----------] 4 tests from HardwareTopologyTest (273 ms total) +27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (99 ms) +27: [----------] 4 tests from HardwareTopologyTest (409 ms total) 27: 27: [----------] 1 test from DevicesManagerTest 27: [ RUN ] DevicesManagerTest.Serialization @@ -11343,56 +11379,56 @@ 27: 27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (34 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (12 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (4 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (7 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (5 ms total) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (7 ms) +27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (67 ms total) 27: 27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (23 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 (0 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (7 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 (0 ms) -27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (5 ms total) +27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (34 ms total) 27: 27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (29 ms) 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (7 ms) +27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (37 ms total) 27: 27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) +27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (40 ms) +27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (40 ms total) 27: 27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) -27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (2 ms total) +27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (231 ms) +27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (231 ms total) 27: 27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 27: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (3 ms) -27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (4 ms total) +27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (106 ms) +27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (106 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 21 tests from 9 test suites ran. (335 ms total) +27: [==========] 21 tests from 9 test suites ran. (969 ms total) 27: [ PASSED ] 21 tests. -27/81 Test #27: HardwareUnitTests .............................. Passed 0.36 sec +27/81 Test #27: HardwareUnitTests .............................. Passed 1.03 sec test 28 Start 28: MathUnitTests @@ -11444,7 +11480,7 @@ 28: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivialSingeVector 28: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivialSingeVector (0 ms) 28: [ RUN ] TranslateAndScaleTest.scalingIdentity -28: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) +28: [ OK ] TranslateAndScaleTest.scalingIdentity (5 ms) 28: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 28: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 28: [ RUN ] TranslateAndScaleTest.scalingNonTrivialSingleVector @@ -11455,16 +11491,16 @@ 28: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 28: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector 28: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector (0 ms) -28: [----------] 11 tests from TranslateAndScaleTest (0 ms total) +28: [----------] 11 tests from TranslateAndScaleTest (5 ms total) 28: 28: [----------] 3 tests from AffineTransformationTest 28: [ RUN ] AffineTransformationTest.identityTransformYieldsSameVectors -28: [ OK ] AffineTransformationTest.identityTransformYieldsSameVectors (0 ms) +28: [ OK ] AffineTransformationTest.identityTransformYieldsSameVectors (11 ms) 28: [ RUN ] AffineTransformationTest.applyTransformationToVectors 28: [ OK ] AffineTransformationTest.applyTransformationToVectors (0 ms) 28: [ RUN ] AffineTransformationTest.retrieveGradient 28: [ OK ] AffineTransformationTest.retrieveGradient (0 ms) -28: [----------] 3 tests from AffineTransformationTest (0 ms total) +28: [----------] 3 tests from AffineTransformationTest (11 ms total) 28: 28: [----------] 12 tests from DensitySimilarityTest 28: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect @@ -11472,7 +11508,7 @@ 28: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 28: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch -28: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) +28: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (11 ms) 28: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 28: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 28: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect @@ -11482,20 +11518,20 @@ 28: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 28: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect -28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) +28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (15 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (35 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (80 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (34 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (79 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (2 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (6 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) -28: [----------] 12 tests from DensitySimilarityTest (73 ms total) +28: [----------] 12 tests from DensitySimilarityTest (194 ms total) 28: 28: [----------] 6 tests from StructureSimilarityTest 28: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD -28: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) +28: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (5 ms) 28: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 28: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 28: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD @@ -11506,7 +11542,7 @@ 28: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 28: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 28: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) -28: [----------] 6 tests from StructureSimilarityTest (0 ms total) +28: [----------] 6 tests from StructureSimilarityTest (5 ms total) 28: 28: [----------] 8 tests from ExponentialMovingAverage 28: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero @@ -11529,19 +11565,19 @@ 28: 28: [----------] 21 tests from FunctionTest 28: [ RUN ] FunctionTest.StaticLog2 -28: [ OK ] FunctionTest.StaticLog2 (0 ms) +28: [ OK ] FunctionTest.StaticLog2 (3 ms) 28: [ RUN ] FunctionTest.Log2I32Bit -28: [ OK ] FunctionTest.Log2I32Bit (0 ms) +28: [ OK ] FunctionTest.Log2I32Bit (3 ms) 28: [ RUN ] FunctionTest.Log2I64Bit 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: [ OK ] FunctionTest.InvsqrtFloat (3 ms) 28: [ RUN ] FunctionTest.InvsqrtDouble 28: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 28: [ RUN ] FunctionTest.InvsqrtInteger -28: [ OK ] FunctionTest.InvsqrtInteger (0 ms) +28: [ OK ] FunctionTest.InvsqrtInteger (3 ms) 28: [ RUN ] FunctionTest.InvcbrtFloat 28: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 28: [ RUN ] FunctionTest.InvcbrtDouble @@ -11570,7 +11606,7 @@ 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 28: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -28: [----------] 21 tests from FunctionTest (1 ms total) +28: [----------] 21 tests from FunctionTest (17 ms total) 28: 28: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 28: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -12118,9 +12154,9 @@ 28: [----------] 39 tests from RVecTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 301 tests from 38 test suites ran. (78 ms total) +28: [==========] 301 tests from 38 test suites ran. (239 ms total) 28: [ PASSED ] 301 tests. -28/81 Test #28: MathUnitTests .................................. Passed 0.12 sec +28/81 Test #28: MathUnitTests .................................. Passed 0.32 sec test 29 Start 29: MdrunUtilityUnitTests @@ -12133,7 +12169,7 @@ 29: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 29: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 29: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported -29: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) +29: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (7 ms) 29: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 29: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 29: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads @@ -12158,20 +12194,20 @@ 29: NOTE: Affinity setting failed. 29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (20 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (17 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 (7 ms) +29: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 29: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 29: NOTE: Affinity setting for 1/2 threads failed. -29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (8 ms) -29: [----------] 17 tests from ThreadAffinityTest (46 ms total) +29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) +29: [----------] 17 tests from ThreadAffinityTest (28 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 17 tests from 1 test suite ran. (46 ms total) +29: [==========] 17 tests from 1 test suite ran. (28 ms total) 29: [ PASSED ] 17 tests. -29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.07 sec +29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.09 sec test 30 Start 30: MdrunUtilityMpiUnitTests @@ -12182,40 +12218,40 @@ 30: [----------] Global test environment set-up. 30: [----------] 6 tests from ThreadAffinityMultiRankTest 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (124 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (59 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (65 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (135 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (39 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (88 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (48 ms) +30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (47 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (127 ms) +30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (55 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (79 ms) -30: [----------] 6 tests from ThreadAffinityMultiRankTest (486 ms total) +30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (139 ms) +30: [----------] 6 tests from ThreadAffinityMultiRankTest (527 ms total) 30: 30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (11 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (135 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (65 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (51 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (11 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (83 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (25 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (87 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (129 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (99 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (114 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (88 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (32 ms) -30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (391 ms total) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (67 ms) +30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (615 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 13 tests from 2 test suites ran. (877 ms total) +30: [==========] 13 tests from 2 test suites ran. (1143 ms total) 30: [ PASSED ] 13 tests. -30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 0.90 sec +30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 1.20 sec test 31 Start 31: MDSpanTests @@ -12233,7 +12269,7 @@ 31: [ OK ] BasicAccessorPolicy.Offset (0 ms) 31: [ RUN ] BasicAccessorPolicy.CopyAccessor 31: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) -31: [----------] 4 tests from BasicAccessorPolicy (0 ms total) +31: [----------] 4 tests from BasicAccessorPolicy (8 ms total) 31: 31: [----------] 4 tests from ExtentsTest 31: [ RUN ] ExtentsTest.Construction @@ -12310,9 +12346,9 @@ 31: [----------] 6 tests from MdSpanTest/1 (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 32 tests from 7 test suites ran. (0 ms total) +31: [==========] 32 tests from 7 test suites ran. (8 ms total) 31: [ PASSED ] 32 tests. -31/81 Test #31: MDSpanTests .................................... Passed 0.03 sec +31/81 Test #31: MDSpanTests .................................... Passed 0.06 sec test 32 Start 32: MdtypesUnitTest @@ -12323,25 +12359,25 @@ 32: [----------] Global test environment set-up. 32: [----------] 4 tests from ObservablesReducerTest 32: [ RUN ] ObservablesReducerTest.CanMoveAssign -32: [ OK ] ObservablesReducerTest.CanMoveAssign (0 ms) +32: [ OK ] ObservablesReducerTest.CanMoveAssign (15 ms) 32: [ RUN ] ObservablesReducerTest.CanMoveConstruct 32: [ OK ] ObservablesReducerTest.CanMoveConstruct (0 ms) 32: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers 32: [ OK ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers (0 ms) 32: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber 32: [ OK ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber (0 ms) -32: [----------] 4 tests from ObservablesReducerTest (0 ms total) +32: [----------] 4 tests from ObservablesReducerTest (15 ms total) 32: 32: [----------] 2 tests from CheckpointDataTest 32: [ RUN ] CheckpointDataTest.SingleDataTest -32: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) +32: [ OK ] CheckpointDataTest.SingleDataTest (5 ms) 32: [ RUN ] CheckpointDataTest.MultiDataTest -32: [ OK ] CheckpointDataTest.MultiDataTest (6 ms) -32: [----------] 2 tests from CheckpointDataTest (8 ms total) +32: [ OK ] CheckpointDataTest.MultiDataTest (16 ms) +32: [----------] 2 tests from CheckpointDataTest (21 ms total) 32: 32: [----------] 7 tests from ForceBuffers 32: [ RUN ] ForceBuffers.ConstructsUnpinned -32: [ OK ] ForceBuffers.ConstructsUnpinned (0 ms) +32: [ OK ] ForceBuffers.ConstructsUnpinned (6 ms) 32: [ RUN ] ForceBuffers.ConstructsPinned 32: [ OK ] ForceBuffers.ConstructsPinned (0 ms) 32: [ RUN ] ForceBuffers.ConstructsEmpty @@ -12354,20 +12390,20 @@ 32: [ OK ] ForceBuffers.CopyWorks (0 ms) 32: [ RUN ] ForceBuffers.CopyDoesNotPin 32: [ OK ] ForceBuffers.CopyDoesNotPin (0 ms) -32: [----------] 7 tests from ForceBuffers (0 ms total) +32: [----------] 7 tests from ForceBuffers (6 ms total) 32: 32: [----------] 5 tests from MultipleTimeStepping 32: [ RUN ] MultipleTimeStepping.ChecksNumLevels -32: [ OK ] MultipleTimeStepping.ChecksNumLevels (0 ms) +32: [ OK ] MultipleTimeStepping.ChecksNumLevels (7 ms) 32: [ RUN ] MultipleTimeStepping.SelectsForceGroups 32: [ OK ] MultipleTimeStepping.SelectsForceGroups (0 ms) 32: [ RUN ] MultipleTimeStepping.ChecksStepFactor 32: [ OK ] MultipleTimeStepping.ChecksStepFactor (0 ms) 32: [ RUN ] MultipleTimeStepping.ChecksPmeIsAtLastLevel -32: [ OK ] MultipleTimeStepping.ChecksPmeIsAtLastLevel (0 ms) +32: [ OK ] MultipleTimeStepping.ChecksPmeIsAtLastLevel (3 ms) 32: [ RUN ] MultipleTimeStepping.ChecksIntegrator 32: [ OK ] MultipleTimeStepping.ChecksIntegrator (0 ms) -32: [----------] 5 tests from MultipleTimeStepping (0 ms total) +32: [----------] 5 tests from MultipleTimeStepping (11 ms total) 32: 32: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 @@ -12490,7 +12526,7 @@ 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 (2 ms total) +32: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (3 ms total) 32: 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 32: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -12526,9 +12562,9 @@ 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 93 tests from 6 test suites ran. (11 ms total) +32: [==========] 93 tests from 6 test suites ran. (58 ms total) 32: [ PASSED ] 93 tests. -32/81 Test #32: MdtypesUnitTest ................................ Passed 0.04 sec +32/81 Test #32: MdtypesUnitTest ................................ Passed 0.13 sec test 33 Start 33: OnlineHelpUnitTests @@ -12539,18 +12575,18 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from TextTableFormatterTest 33: [ RUN ] TextTableFormatterTest.HandlesBasicCase -33: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) +33: [ OK ] TextTableFormatterTest.HandlesBasicCase (4 ms) 33: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -33: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) +33: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (3 ms) 33: [ RUN ] TextTableFormatterTest.HandlesIndentation -33: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) +33: [ OK ] TextTableFormatterTest.HandlesIndentation (3 ms) 33: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines -33: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) +33: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (4 ms) 33: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding -33: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) +33: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (3 ms) 33: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns -33: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -33: [----------] 6 tests from TextTableFormatterTest (0 ms total) +33: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (3 ms) +33: [----------] 6 tests from TextTableFormatterTest (24 ms total) 33: 33: [----------] 3 tests from HelpManagerTest 33: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -12558,15 +12594,15 @@ 33: [ RUN ] HelpManagerTest.HandlesSubTopics 33: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 33: [ RUN ] HelpManagerTest.HandlesInvalidTopics -33: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) -33: [----------] 3 tests from HelpManagerTest (0 ms total) +33: [ OK ] HelpManagerTest.HandlesInvalidTopics (11 ms) +33: [----------] 3 tests from HelpManagerTest (12 ms total) 33: 33: [----------] 2 tests from HelpTopicFormattingTest 33: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic -33: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) +33: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (3 ms) 33: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 33: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) -33: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) +33: [----------] 2 tests from HelpTopicFormattingTest (4 ms total) 33: 33: [----------] 11 tests from HelpWriterContextTest 33: [ RUN ] HelpWriterContextTest.FormatsParagraphs @@ -12594,9 +12630,9 @@ 33: [----------] 11 tests from HelpWriterContextTest (1 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. (41 ms total) 33: [ PASSED ] 22 tests. -33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.02 sec +33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.10 sec test 34 Start 34: OptionsUnitTests @@ -12746,12 +12782,12 @@ 34: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 34: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 34: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue -34: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) +34: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (8 ms) 34: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 34: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 34: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 34: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) -34: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total) +34: [----------] 5 tests from OptionsAssignerDoubleTest (8 ms total) 34: 34: [----------] 9 tests from OptionsAssignerStringTest 34: [ RUN ] OptionsAssignerStringTest.StoresSingleValue @@ -12851,7 +12887,7 @@ 34: 34: [----------] 6 tests from TreeValueSupportAdjustTest 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues -34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) +34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (6 ms) 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues @@ -12862,13 +12898,13 @@ 34: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 34: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -34: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) +34: [----------] 6 tests from TreeValueSupportAdjustTest (7 ms total) 34: 34: [----------] 7 tests from TreeValueSupportTest 34: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 34: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 34: [ RUN ] TreeValueSupportTest.SupportsIntegerOption -34: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) +34: [ OK ] TreeValueSupportTest.SupportsIntegerOption (6 ms) 34: [ RUN ] TreeValueSupportTest.SupportsInt64Option 34: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 34: [ RUN ] TreeValueSupportTest.SupportsStringOption @@ -12879,12 +12915,12 @@ 34: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 34: [ RUN ] TreeValueSupportTest.SupportsEnumOption 34: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -34: [----------] 7 tests from TreeValueSupportTest (0 ms total) +34: [----------] 7 tests from TreeValueSupportTest (8 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 111 tests from 18 test suites ran. (3 ms total) +34: [==========] 111 tests from 18 test suites ran. (28 ms total) 34: [ PASSED ] 111 tests. -34/81 Test #34: OptionsUnitTests ............................... Passed 0.03 sec +34/81 Test #34: OptionsUnitTests ............................... Passed 0.08 sec test 35 Start 35: PbcutilUnitTest @@ -12923,7 +12959,7 @@ 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (17 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 @@ -12933,7 +12969,7 @@ 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 (0 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (6 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 @@ -12945,7 +12981,7 @@ 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 (0 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (2 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 @@ -12972,12 +13008,12 @@ 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 (4 ms total) +35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (33 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. (34 ms total) 35: [ PASSED ] 33 tests. -35/81 Test #35: PbcutilUnitTest ................................ Passed 0.02 sec +35/81 Test #35: PbcutilUnitTest ................................ Passed 0.10 sec test 36 Start 36: RandomUnitTests @@ -12988,14 +13024,14 @@ 36: [----------] Global test environment set-up. 36: [----------] 4 tests from ExponentialDistributionTest 36: [ RUN ] ExponentialDistributionTest.Output -36: [ OK ] ExponentialDistributionTest.Output (0 ms) +36: [ OK ] ExponentialDistributionTest.Output (3 ms) 36: [ RUN ] ExponentialDistributionTest.Logical 36: [ OK ] ExponentialDistributionTest.Logical (0 ms) 36: [ RUN ] ExponentialDistributionTest.Reset 36: [ OK ] ExponentialDistributionTest.Reset (0 ms) 36: [ RUN ] ExponentialDistributionTest.AltParam 36: [ OK ] ExponentialDistributionTest.AltParam (0 ms) -36: [----------] 4 tests from ExponentialDistributionTest (0 ms total) +36: [----------] 4 tests from ExponentialDistributionTest (4 ms total) 36: 36: [----------] 4 tests from GammaDistributionTest 36: [ RUN ] GammaDistributionTest.Output @@ -13010,14 +13046,14 @@ 36: 36: [----------] 4 tests from NormalDistributionTest 36: [ RUN ] NormalDistributionTest.Output -36: [ OK ] NormalDistributionTest.Output (0 ms) +36: [ OK ] NormalDistributionTest.Output (3 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 (0 ms total) +36: [----------] 4 tests from NormalDistributionTest (3 ms total) 36: 36: [----------] 1 test from SeedTest 36: [ RUN ] SeedTest.makeRandomSeed @@ -13026,18 +13062,18 @@ 36: 36: [----------] 6 tests from TabulatedNormalDistributionTest 36: [ RUN ] TabulatedNormalDistributionTest.Output14 -36: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) +36: [ OK ] TabulatedNormalDistributionTest.Output14 (3 ms) 36: [ RUN ] TabulatedNormalDistributionTest.Output16 36: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 -36: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) +36: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (3 ms) 36: [ RUN ] TabulatedNormalDistributionTest.Logical 36: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.Reset 36: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.AltParam 36: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -36: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) +36: [----------] 6 tests from TabulatedNormalDistributionTest (7 ms total) 36: 36: [----------] 1 test from TabulatedNormalDistributionTableTest 36: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties @@ -13085,7 +13121,7 @@ 36: 36: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 -36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) +36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (5 ms) 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 @@ -13102,12 +13138,12 @@ 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 (0 ms total) +36: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (6 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 44 tests from 10 test suites ran. (3 ms total) +36: [==========] 44 tests from 10 test suites ran. (24 ms total) 36: [ PASSED ] 44 tests. -36/81 Test #36: RandomUnitTests ................................ Passed 0.03 sec +36/81 Test #36: RandomUnitTests ................................ Passed 0.09 sec test 37 Start 37: RestraintTests @@ -13124,7 +13160,7 @@ 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 0.02 sec +37/81 Test #37: RestraintTests ................................. Passed 0.06 sec test 38 Start 38: TableUnitTests @@ -13135,34 +13171,34 @@ 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 (1 ms) +38: [ OK ] SplineTableTest/0.HandlesIncorrectInput (37 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: [ OK ] SplineTableTest/0.LJ12 (32 ms) 38: [ RUN ] SplineTableTest/0.PmeCorrection 38: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 38: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput -38: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) +38: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (5 ms) 38: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr -38: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) +38: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (1 ms) 38: [ RUN ] SplineTableTest/0.TwoFunctions -38: [ OK ] SplineTableTest/0.TwoFunctions (30 ms) +38: [ OK ] SplineTableTest/0.TwoFunctions (61 ms) 38: [ RUN ] SplineTableTest/0.ThreeFunctions -38: [ OK ] SplineTableTest/0.ThreeFunctions (37 ms) +38: [ OK ] SplineTableTest/0.ThreeFunctions (71 ms) 38: [ RUN ] SplineTableTest/0.Simd -38: [ OK ] SplineTableTest/0.Simd (7 ms) +38: [ OK ] SplineTableTest/0.Simd (10 ms) 38: [ RUN ] SplineTableTest/0.SimdTwoFunctions -38: [ OK ] SplineTableTest/0.SimdTwoFunctions (28 ms) -38: [----------] 10 tests from SplineTableTest/0 (124 ms total) +38: [ OK ] SplineTableTest/0.SimdTwoFunctions (56 ms) +38: [----------] 10 tests from SplineTableTest/0 (279 ms total) 38: 38: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 38: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -38: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) +38: [ OK ] SplineTableTest/1.HandlesIncorrectInput (2 ms) 38: [ RUN ] SplineTableTest/1.Sinc 38: [ OK ] SplineTableTest/1.Sinc (0 ms) 38: [ RUN ] SplineTableTest/1.LJ12 -38: [ OK ] SplineTableTest/1.LJ12 (1 ms) +38: [ OK ] SplineTableTest/1.LJ12 (10 ms) 38: [ RUN ] SplineTableTest/1.PmeCorrection 38: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 38: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -13170,19 +13206,19 @@ 38: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 38: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/1.TwoFunctions -38: [ OK ] SplineTableTest/1.TwoFunctions (3 ms) +38: [ OK ] SplineTableTest/1.TwoFunctions (4 ms) 38: [ RUN ] SplineTableTest/1.ThreeFunctions 38: [ OK ] SplineTableTest/1.ThreeFunctions (4 ms) 38: [ RUN ] SplineTableTest/1.Simd 38: [ OK ] SplineTableTest/1.Simd (1 ms) 38: [ RUN ] SplineTableTest/1.SimdTwoFunctions -38: [ OK ] SplineTableTest/1.SimdTwoFunctions (3 ms) -38: [----------] 10 tests from SplineTableTest/1 (18 ms total) +38: [ OK ] SplineTableTest/1.SimdTwoFunctions (4 ms) +38: [----------] 10 tests from SplineTableTest/1 (32 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 20 tests from 2 test suites ran. (142 ms total) +38: [==========] 20 tests from 2 test suites ran. (312 ms total) 38: [ PASSED ] 20 tests. -38/81 Test #38: TableUnitTests ................................. Passed 0.16 sec +38/81 Test #38: TableUnitTests ................................. Passed 0.36 sec test 39 Start 39: TaskAssignmentUnitTests @@ -13200,11 +13236,11 @@ 39: 39: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 39: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow -39: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) -39: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) +39: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (2 ms) +39: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (2 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. (2 ms total) 39: [ PASSED ] 3 tests. 39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.02 sec test 40 @@ -13225,15 +13261,15 @@ 40: [ RUN ] TimingTest.SubElementNoCountingWorks 40: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 40: [ RUN ] TimingTest.RunWallCycle -40: [ OK ] TimingTest.RunWallCycle (1 ms) +40: [ OK ] TimingTest.RunWallCycle (8 ms) 40: [ RUN ] TimingTest.RunWallCycleSub 40: [ OK ] TimingTest.RunWallCycleSub (0 ms) -40: [----------] 6 tests from TimingTest (1 ms total) +40: [----------] 6 tests from TimingTest (8 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 6 tests from 1 test suite ran. (1 ms total) +40: [==========] 6 tests from 1 test suite ran. (9 ms total) 40: [ PASSED ] 6 tests. -40/81 Test #40: GmxTimingTests ................................. Passed 0.03 sec +40/81 Test #40: GmxTimingTests ................................. Passed 0.06 sec test 41 Start 41: TopologyTest @@ -13288,13 +13324,13 @@ 41: 41: [----------] 13 tests from StringTableTest 41: [ RUN ] StringTableTest.AddSingleEntry -41: [ OK ] StringTableTest.AddSingleEntry (0 ms) +41: [ OK ] StringTableTest.AddSingleEntry (8 ms) 41: [ RUN ] StringTableTest.CanAccessWithAt 41: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 41: [ RUN ] StringTableTest.CanAccessWithBracket 41: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 41: [ RUN ] StringTableTest.ThrowsOutOfRange -41: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) +41: [ OK ] StringTableTest.ThrowsOutOfRange (7 ms) 41: [ RUN ] StringTableTest.StringCompareIsCorrect 41: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 41: [ RUN ] StringTableTest.AddTwoDistinctEntries @@ -13313,7 +13349,7 @@ 41: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 41: [ RUN ] StringTableTest.CanCopyToLegacyTable 41: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -41: [----------] 13 tests from StringTableTest (1 ms total) +41: [----------] 13 tests from StringTableTest (17 ms total) 41: 41: [----------] 6 tests from LegacySymtabTest 41: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -13344,9 +13380,9 @@ 41: [----------] 5 tests from TopSortTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 40 tests from 7 test suites ran. (2 ms total) +41: [==========] 40 tests from 7 test suites ran. (18 ms total) 41: [ PASSED ] 40 tests. -41/81 Test #41: TopologyTest ................................... Passed 0.03 sec +41/81 Test #41: TopologyTest ................................... Passed 0.06 sec test 42 Start 42: PullTest @@ -13357,7 +13393,7 @@ 42: [----------] Global test environment set-up. 42: [----------] 8 tests from PullTest 42: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox -42: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) +42: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (7 ms) 42: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 42: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 42: [ RUN ] PullTest.MaxPullDistanceXyzTricBox @@ -13367,17 +13403,17 @@ 42: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 42: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 42: [ RUN ] PullTest.TransformationCoordSimple -42: [ OK ] PullTest.TransformationCoordSimple (0 ms) +42: [ OK ] PullTest.TransformationCoordSimple (43 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 (0 ms total) +42: [----------] 8 tests from PullTest (51 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 8 tests from 1 test suite ran. (0 ms total) +42: [==========] 8 tests from 1 test suite ran. (51 ms total) 42: [ PASSED ] 8 tests. -42/81 Test #42: PullTest ....................................... Passed 0.02 sec +42/81 Test #42: PullTest ....................................... Passed 0.11 sec test 43 Start 43: SimdUnitTests @@ -13780,7 +13816,7 @@ 43: [ RUN ] SimdMathTest.sqrtUnsafe 43: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 43: [ RUN ] SimdMathTest.inv -43: [ OK ] SimdMathTest.inv (2 ms) +43: [ OK ] SimdMathTest.inv (10 ms) 43: [ RUN ] SimdMathTest.maskzInv 43: [ OK ] SimdMathTest.maskzInv (0 ms) 43: [ RUN ] SimdMathTest.cbrt @@ -13792,7 +13828,7 @@ 43: [ RUN ] SimdMathTest.log 43: [ OK ] SimdMathTest.log (0 ms) 43: [ RUN ] SimdMathTest.exp2 -43: [ OK ] SimdMathTest.exp2 (2 ms) +43: [ OK ] SimdMathTest.exp2 (8 ms) 43: [ RUN ] SimdMathTest.exp2Unsafe 43: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 43: [ RUN ] SimdMathTest.exp @@ -13804,7 +13840,7 @@ 43: [ RUN ] SimdMathTest.powUnsafe 43: [ OK ] SimdMathTest.powUnsafe (0 ms) 43: [ RUN ] SimdMathTest.erf -43: [ OK ] SimdMathTest.erf (1 ms) +43: [ OK ] SimdMathTest.erf (10 ms) 43: [ RUN ] SimdMathTest.erfc 43: [ OK ] SimdMathTest.erfc (2 ms) 43: [ RUN ] SimdMathTest.sin @@ -13814,7 +13850,7 @@ 43: [ RUN ] SimdMathTest.tan 43: [ OK ] SimdMathTest.tan (1 ms) 43: [ RUN ] SimdMathTest.asin -43: [ OK ] SimdMathTest.asin (1 ms) +43: [ OK ] SimdMathTest.asin (8 ms) 43: [ RUN ] SimdMathTest.acos 43: [ OK ] SimdMathTest.acos (0 ms) 43: [ RUN ] SimdMathTest.atan @@ -13822,9 +13858,9 @@ 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: [ OK ] SimdMathTest.pmePotentialCorrection (8 ms) 43: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 43: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy @@ -13838,7 +13874,7 @@ 43: [ RUN ] SimdMathTest.cbrtSingleAccuracy 43: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -43: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.invcbrtSingleAccuracy (9 ms) 43: [ RUN ] SimdMathTest.log2SingleAccuracy 43: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.logSingleAccuracy @@ -13846,7 +13882,7 @@ 43: [ RUN ] SimdMathTest.exp2SingleAccuracy 43: [ OK ] SimdMathTest.exp2SingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe -43: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) +43: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (4 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracy 43: [ OK ] SimdMathTest.expSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe @@ -13856,7 +13892,7 @@ 43: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.erfSingleAccuracy -43: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.erfSingleAccuracy (9 ms) 43: [ RUN ] SimdMathTest.erfcSingleAccuracy 43: [ OK ] SimdMathTest.erfcSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.sinSingleAccuracy @@ -13864,20 +13900,20 @@ 43: [ RUN ] SimdMathTest.cosSingleAccuracy 43: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.tanSingleAccuracy -43: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.tanSingleAccuracy (10 ms) 43: [ RUN ] SimdMathTest.asinSingleAccuracy 43: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.acosSingleAccuracy -43: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.atanSingleAccuracy -43: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.atanSingleAccuracy (4 ms) 43: [ RUN ] SimdMathTest.atan2SingleAccuracy 43: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 43: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 43: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -43: [----------] 56 tests from SimdMathTest (55 ms total) +43: [----------] 56 tests from SimdMathTest (135 ms total) 43: 43: [----------] 1 test from EmptyArrayRefTest 43: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -14029,9 +14065,9 @@ 43: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 288 tests from 22 test suites ran. (57 ms total) +43: [==========] 288 tests from 22 test suites ran. (138 ms total) 43: [ PASSED ] 288 tests. -43/81 Test #43: SimdUnitTests .................................. Passed 0.09 sec +43/81 Test #43: SimdUnitTests .................................. Passed 0.20 sec test 44 Start 44: CompatibilityHelpersTests @@ -14079,7 +14115,7 @@ 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 0.02 sec +44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.04 sec test 45 Start 45: GmxAnaTest @@ -14090,16 +14126,16 @@ 45: [----------] Global test environment set-up. 45: [----------] 5 tests from Entropy 45: [ RUN ] Entropy.Schlitter_300_NoLinear -45: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) +45: [ OK ] Entropy.Schlitter_300_NoLinear (6 ms) 45: [ RUN ] Entropy.Schlitter_300_Linear -45: [ OK ] Entropy.Schlitter_300_Linear (0 ms) +45: [ OK ] Entropy.Schlitter_300_Linear (3 ms) 45: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear -45: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) +45: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (3 ms) 45: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear -45: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) +45: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (4 ms) 45: [ RUN ] Entropy.QuasiHarmonic_200_Linear 45: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) -45: [----------] 5 tests from Entropy (0 ms total) +45: [----------] 5 tests from Entropy (18 ms total) 45: 45: [----------] 1 test from GmxChiTest 45: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -14120,8 +14156,8 @@ 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 (1082 ms) -45: [----------] 1 test from GmxChiTest (1222 ms total) +45: [ OK ] GmxChiTest.gmxchiWorksWithAll (2602 ms) +45: [----------] 1 test from GmxChiTest (2848 ms total) 45: 45: [----------] 10 tests from MindistTest 45: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -14135,7 +14171,7 @@ 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 (24 ms) +45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (129 ms) 45: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -14147,7 +14183,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 2: 'atom3' 45: Selected 3: 'atoms12' -45: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (9 ms) +45: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (29 ms) 45: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -14159,7 +14195,7 @@ 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 @@ -14171,7 +14207,7 @@ 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 (0 ms) +45: [ OK ] MindistTest.mindistPicksUpContacts (2 ms) 45: [ RUN ] MindistTest.ngWorks 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -14244,8 +14280,8 @@ 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 (0 ms) -45: [----------] 10 tests from MindistTest (40 ms total) +45: [ OK ] MindistTest.matrixWorks (10 ms) +45: [----------] 10 tests from MindistTest (177 ms total) 45: 45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -14255,21 +14291,21 @@ 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 (7 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements 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 (1 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (11 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements 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 (11 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -14292,13 +14328,13 @@ 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/5 (1 ms) -45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (7 ms total) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (13 ms) +45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (46 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 22 tests from 4 test suites ran. (1271 ms total) +45: [==========] 22 tests from 4 test suites ran. (3090 ms total) 45: [ PASSED ] 22 tests. -45/81 Test #45: GmxAnaTest ..................................... Passed 1.30 sec +45/81 Test #45: GmxAnaTest ..................................... Passed 3.14 sec test 46 Start 46: GmxPreprocessTests @@ -14309,11 +14345,11 @@ 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 (6 ms) 46: [ RUN ] GenconfTest.nbox_norenumber_Works -46: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) +46: [ OK ] GenconfTest.nbox_norenumber_Works (1 ms) 46: [ RUN ] GenconfTest.nbox_dist_Works -46: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +46: [ OK ] GenconfTest.nbox_dist_Works (9 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 @@ -14327,8 +14363,8 @@ 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 (0 ms) -46: [----------] 4 tests from GenconfTest (3 ms total) +46: [ OK ] GenconfTest.nbox_rot_Works (7 ms) +46: [----------] 4 tests from GenconfTest (25 ms total) 46: 46: [----------] 2 tests from GenionTest 46: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -14372,7 +14408,7 @@ 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 1604157355 +46: Setting the LD random seed to -8787083 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -14390,7 +14426,7 @@ 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 (478 ms) +46: [ OK ] GenionTest.HighConcentrationIonPlacement (1011 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]: @@ -14416,7 +14452,7 @@ 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 737476318 +46: Setting the LD random seed to -143679493 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -14431,8 +14467,8 @@ 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 (456 ms) -46: [----------] 2 tests from GenionTest (935 ms total) +46: [ OK ] GenionTest.NoIonPlacement (608 ms) +46: [----------] 2 tests from GenionTest (1620 ms total) 46: 46: [----------] 1 test from GenRestrTest 46: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -14450,8 +14486,8 @@ 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 (3 ms) +46: [----------] 1 test from GenRestrTest (3 ms total) 46: 46: [----------] 9 tests from PreprocessingAtomTypesTest 46: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -14519,7 +14555,7 @@ 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 -83905542 +46: Setting the LD random seed to -201859130 46: 46: Generated 10 of the 10 non-bonded parameter combinations 46: @@ -14527,7 +14563,7 @@ 46: 46: Excluding 0 bonded neighbours molecule type 'A' 46: -46: Setting gen_seed to -1623467594 +46: Setting gen_seed to -3162265 46: 46: Velocities were taken from a Maxwell distribution at 300 K 46: Analysing residue names: @@ -14543,8 +14579,8 @@ 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 (5 ms) -46: [----------] 1 test from GromppDirectiveTest (5 ms total) +46: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (8 ms) +46: [----------] 1 test from GromppDirectiveTest (8 ms total) 46: 46: [----------] 5 tests from InsertMoleculesTest 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -14577,7 +14613,7 @@ 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 (1 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (7 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 46: Initialising inter-atomic distances... 46: @@ -14611,7 +14647,7 @@ 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 (1 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (2 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -14643,7 +14679,7 @@ 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 (1 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (5 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -14678,7 +14714,7 @@ 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 (6 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (18 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 46: Initialising inter-atomic distances... 46: @@ -14713,8 +14749,8 @@ 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 (1 ms) -46: [----------] 5 tests from InsertMoleculesTest (13 ms total) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (8 ms) +46: [----------] 5 tests from InsertMoleculesTest (42 ms total) 46: 46: [----------] 34 tests from GetIrTest 46: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines @@ -14725,34 +14761,34 @@ 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 (3 ms) +46: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (5 ms) 46: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (16 ms) +46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (13 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsKeyWithoutValue (7 ms) 46: [ RUN ] GetIrTest.RejectsValueWithoutKey -46: [ OK ] GetIrTest.RejectsValueWithoutKey (12 ms) +46: [ OK ] GetIrTest.RejectsValueWithoutKey (24 ms) 46: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -46: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (12 ms) +46: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (18 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (10 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 (5 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]: @@ -14778,7 +14814,7 @@ 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 (2 ms) +46: [ OK ] GetIrTest.MtsCheckNstenergy (4 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]: @@ -14810,7 +14846,7 @@ 46: compressibility must be > 0 when using pressure coupling Berendsen 46: 46: -46: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) +46: [ OK ] GetIrTest.MtsCheckNstpcouple (3 ms) 46: [ RUN ] GetIrTest.MtsCheckNstdhdl 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -14830,46 +14866,46 @@ 46: Lambda state must be set, either with init-lambda-state or with 46: init-lambda 46: -46: [ OK ] GetIrTest.MtsCheckNstdhdl (2 ms) +46: [ OK ] GetIrTest.MtsCheckNstdhdl (14 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsElectricField (12 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 (2 ms) +46: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (17 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 (7 ms) +46: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (12 ms) 46: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (6 ms) +46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (16 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsImplicitSolventNo (8 ms) 46: [ RUN ] GetIrTest.RejectsImplicitSolventYes -46: [ OK ] GetIrTest.RejectsImplicitSolventYes (12 ms) +46: [ OK ] GetIrTest.RejectsImplicitSolventYes (27 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsMimic (11 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]: @@ -14883,7 +14919,7 @@ 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsTransformationCoord (17 ms) 46: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -14894,7 +14930,7 @@ 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 (3 ms) 46: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -14906,7 +14942,7 @@ 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.InvalidPullCoordWithConstraintInTransformationExpression (3 ms) +46: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (11 ms) 46: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -14918,7 +14954,7 @@ 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.InvalidTransformationCoordDxValue (2 ms) +46: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (7 ms) 46: [ RUN ] GetIrTest.MissingTransformationCoordExpression 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -14930,15 +14966,15 @@ 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 (3 ms) +46: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (10 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (2 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 (10 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]: @@ -14948,7 +14984,7 @@ 46: potentials. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (10 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -14975,7 +15011,7 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (10 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -14986,10 +15022,10 @@ 46: 46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (6 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) -46: [----------] 34 tests from GetIrTest (141 ms total) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (10 ms) +46: [----------] 34 tests from GetIrTest (333 ms total) 46: 46: [----------] 5 tests from SolvateTest 46: [ RUN ] SolvateTest.cs_box_Works @@ -15031,7 +15067,7 @@ 46: Density : 1056.36 (g/l) 46: Number of solvent molecules: 47 46: -46: [ OK ] SolvateTest.cs_box_Works (8 ms) +46: [ OK ] SolvateTest.cs_box_Works (41 ms) 46: [ RUN ] SolvateTest.cs_cp_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -15073,7 +15109,7 @@ 46: Density : 974.777 (g/l) 46: Number of solvent molecules: 886 46: -46: [ OK ] SolvateTest.cs_cp_Works (51 ms) +46: [ OK ] SolvateTest.cs_cp_Works (122 ms) 46: [ RUN ] SolvateTest.cs_cp_p_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -15117,7 +15153,7 @@ 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 (50 ms) +46: [ OK ] SolvateTest.cs_cp_p_Works (124 ms) 46: [ RUN ] SolvateTest.shell_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -15160,7 +15196,7 @@ 46: Density : 279.3 (g/l) 46: Number of solvent molecules: 252 46: -46: [ OK ] SolvateTest.shell_Works (23 ms) +46: [ OK ] SolvateTest.shell_Works (60 ms) 46: [ RUN ] SolvateTest.update_Topology_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -15206,8 +15242,8 @@ 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 (210 ms) -46: [----------] 5 tests from SolvateTest (345 ms total) +46: [ OK ] SolvateTest.update_Topology_Works (554 ms) +46: [----------] 5 tests from SolvateTest (904 ms total) 46: 46: [----------] 1 test from TopDirTests 46: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -15220,55 +15256,55 @@ 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 (5 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (26 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 (5 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (13 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 (5 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (15 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 (3 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (29 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 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (8 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 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (19 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 (31 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 (3 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (8 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 (3 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (12 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 46: 46: Select a group for output: @@ -15278,7 +15314,7 @@ 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 (4 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (9 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 46: 46: Select a group for output: @@ -15288,7 +15324,7 @@ 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 (4 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (11 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 46: 46: Select a group for output: @@ -15298,7 +15334,7 @@ 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 (4 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (11 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 46: 46: Select a group for output: @@ -15318,7 +15354,7 @@ 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 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (10 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 46: 46: Select a group for output: @@ -15328,7 +15364,7 @@ 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 (6 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 46: 46: Select a group for output: @@ -15338,7 +15374,7 @@ 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 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (9 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 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/7 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (7 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 46: 46: Select a group for output: @@ -15359,12 +15395,12 @@ 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found 46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (2 ms) -46: [----------] 18 tests from SinglePeptideFragments/EditconfTest (62 ms total) +46: [----------] 18 tests from SinglePeptideFragments/EditconfTest (243 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 90 tests from 11 test suites ran. (1509 ms total) +46: [==========] 90 tests from 11 test suites ran. (3181 ms total) 46: [ PASSED ] 90 tests. -46/81 Test #46: GmxPreprocessTests ............................. Passed 1.54 sec +46/81 Test #46: GmxPreprocessTests ............................. Passed 3.22 sec test 47 Start 47: Pdb2gmx1Test @@ -15453,7 +15489,7 @@ 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 (65 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (271 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 @@ -15536,7 +15572,7 @@ 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 (61 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (190 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 @@ -15615,7 +15651,7 @@ 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 (52 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (165 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 @@ -15696,7 +15732,7 @@ 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 (52 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (155 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 @@ -15779,7 +15815,7 @@ 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 (228 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (648 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 @@ -15862,7 +15898,7 @@ 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 (56 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (170 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 @@ -15948,7 +15984,7 @@ 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 (63 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (179 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 @@ -16030,7 +16066,7 @@ 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 (55 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (171 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 @@ -16114,7 +16150,7 @@ 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 (49 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (149 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 @@ -16200,7 +16236,7 @@ 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 (244 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (761 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 @@ -16280,7 +16316,7 @@ 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 (50 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (77 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 @@ -16363,7 +16399,7 @@ 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 (54 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (80 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 @@ -16442,7 +16478,7 @@ 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 (50 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (69 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 @@ -16523,7 +16559,7 @@ 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 (48 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (60 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 @@ -16606,7 +16642,7 @@ 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 (220 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (273 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 @@ -16689,7 +16725,7 @@ 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 (54 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (113 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 @@ -16775,7 +16811,7 @@ 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 (60 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (77 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 @@ -16857,7 +16893,7 @@ 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 (58 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (92 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 @@ -16941,7 +16977,7 @@ 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 (52 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (72 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 @@ -17027,7 +17063,7 @@ 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 (248 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (323 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 @@ -17107,7 +17143,7 @@ 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 (51 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (63 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 @@ -17190,7 +17226,7 @@ 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 (54 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (74 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 @@ -17269,7 +17305,7 @@ 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 (52 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 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 @@ -17350,7 +17386,7 @@ 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 (48 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (58 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 @@ -17433,7 +17469,7 @@ 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 (234 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (312 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 @@ -17516,7 +17552,7 @@ 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 (58 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (143 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 @@ -17602,7 +17638,7 @@ 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 (61 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (102 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 @@ -17684,7 +17720,7 @@ 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 (55 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (93 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 @@ -17768,7 +17804,7 @@ 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 (51 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (218 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 @@ -17854,13 +17890,13 @@ 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 (266 ms) -47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2765 ms total) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (406 ms) +47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (5644 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 30 tests from 1 test suite ran. (2765 ms total) +47: [==========] 30 tests from 1 test suite ran. (5644 ms total) 47: [ PASSED ] 30 tests. -47/81 Test #47: Pdb2gmx1Test ................................... Passed 2.79 sec +47/81 Test #47: Pdb2gmx1Test ................................... Passed 5.69 sec test 48 Start 48: Pdb2gmx2Test @@ -18085,7 +18121,7 @@ 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 (58 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (107 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 @@ -18304,7 +18340,7 @@ 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 (58 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (78 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 @@ -18519,7 +18555,7 @@ 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 (53 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 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 @@ -18736,7 +18772,7 @@ 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 (50 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (60 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 @@ -18955,7 +18991,7 @@ 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 (138 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (174 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 @@ -19174,7 +19210,7 @@ 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 (53 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (68 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 @@ -19396,7 +19432,7 @@ 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 (59 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (90 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 @@ -19614,7 +19650,7 @@ 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 (56 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (72 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 @@ -19834,7 +19870,7 @@ 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 (58 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (94 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 @@ -20056,7 +20092,7 @@ 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 (138 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (217 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 @@ -20272,7 +20308,7 @@ 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 (53 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (76 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 @@ -20491,7 +20527,7 @@ 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 (61 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (103 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 @@ -20706,7 +20742,7 @@ 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 (58 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (230 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 @@ -20923,7 +20959,7 @@ 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 (55 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (166 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 @@ -21142,7 +21178,7 @@ 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 (156 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (178 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 @@ -21361,7 +21397,7 @@ 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 (57 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (79 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 @@ -21583,7 +21619,7 @@ 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 (78 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (183 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 @@ -21801,7 +21837,7 @@ 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 (78 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (162 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 @@ -22021,7 +22057,7 @@ 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 (65 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (151 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 @@ -22243,8 +22279,8 @@ 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 (150 ms) -48: [----------] 20 tests from G43a1/Pdb2gmxTest (1543 ms total) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (412 ms) +48: [----------] 20 tests from G43a1/Pdb2gmxTest (2776 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 @@ -22472,7 +22508,7 @@ 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 (59 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (225 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 @@ -22701,7 +22737,7 @@ 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 (64 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (192 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 @@ -22926,7 +22962,7 @@ 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 (60 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (174 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 @@ -23153,7 +23189,7 @@ 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 (58 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (164 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 @@ -23382,7 +23418,7 @@ 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 (156 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (406 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 @@ -23611,7 +23647,7 @@ 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 (63 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (172 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 @@ -23843,7 +23879,7 @@ 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 (68 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (193 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 @@ -24071,7 +24107,7 @@ 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 (63 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (173 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 @@ -24301,7 +24337,7 @@ 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 (60 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (83 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 @@ -24533,7 +24569,7 @@ 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 (156 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (477 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 @@ -24759,7 +24795,7 @@ 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 (61 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (123 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 @@ -24988,7 +25024,7 @@ 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 (66 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (75 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 @@ -25213,7 +25249,7 @@ 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 (62 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (69 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 @@ -25440,7 +25476,7 @@ 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 (59 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (118 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 @@ -25669,7 +25705,7 @@ 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 (149 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (353 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 @@ -25898,7 +25934,7 @@ 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 (62 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (119 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 @@ -26130,7 +26166,7 @@ 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 (68 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (263 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 @@ -26358,7 +26394,7 @@ 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 (62 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (145 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 @@ -26588,7 +26624,7 @@ 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 (61 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (90 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 @@ -26820,13 +26856,13 @@ 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 (157 ms) -48: [----------] 20 tests from G53a6/Pdb2gmxTest (1625 ms total) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (215 ms) +48: [----------] 20 tests from G53a6/Pdb2gmxTest (3854 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 40 tests from 2 test suites ran. (3168 ms total) +48: [==========] 40 tests from 2 test suites ran. (6631 ms total) 48: [ PASSED ] 40 tests. -48/81 Test #48: Pdb2gmx2Test ................................... Passed 3.19 sec +48/81 Test #48: Pdb2gmx2Test ................................... Passed 6.68 sec test 49 Start 49: Pdb2gmx3Test @@ -26926,7 +26962,7 @@ 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 (73 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (204 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 @@ -27020,7 +27056,7 @@ 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 (69 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (160 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 @@ -27110,7 +27146,7 @@ 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 (62 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (77 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 @@ -27202,7 +27238,7 @@ 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 (57 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (81 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 @@ -27296,7 +27332,7 @@ 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 (238 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (292 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 @@ -27390,7 +27426,7 @@ 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 (66 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (79 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 @@ -27487,7 +27523,7 @@ 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 (69 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (84 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 @@ -27580,7 +27616,7 @@ 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 (65 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (82 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 @@ -27675,7 +27711,7 @@ 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 (60 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (78 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 @@ -27772,8 +27808,8 @@ 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 (253 ms) -49: [----------] 10 tests from Amber/Pdb2gmxTest (1018 ms total) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (314 ms) +49: [----------] 10 tests from Amber/Pdb2gmxTest (1457 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 @@ -27851,8 +27887,8 @@ 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 (27 ms) -49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (27 ms total) +49: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (36 ms) +49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (36 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 @@ -27952,7 +27988,7 @@ 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 (60 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (198 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 @@ -28053,7 +28089,7 @@ 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 (65 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (142 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 @@ -28150,7 +28186,7 @@ 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 (58 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (80 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 @@ -28249,7 +28285,7 @@ 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 (55 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (92 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 @@ -28350,7 +28386,7 @@ 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 (229 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (304 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 @@ -28437,7 +28473,7 @@ 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 (28 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (36 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 @@ -28538,7 +28574,7 @@ 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 (65 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (105 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 @@ -28642,7 +28678,7 @@ 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 (101 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 @@ -28742,7 +28778,7 @@ 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 (64 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (107 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 @@ -28844,7 +28880,7 @@ 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 (59 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (94 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 @@ -28948,7 +28984,7 @@ 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 (252 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (445 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 @@ -29038,8 +29074,8 @@ 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 (30 ms) -49: [----------] 12 tests from Charmm/Pdb2gmxTest (1042 ms total) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (41 ms) +49: [----------] 12 tests from Charmm/Pdb2gmxTest (1754 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 @@ -29153,7 +29189,7 @@ 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 (62 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (81 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 @@ -29347,7 +29383,7 @@ 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 (51 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (69 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 @@ -29459,7 +29495,7 @@ 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 (61 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (83 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 @@ -29653,7 +29689,7 @@ 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 (51 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (67 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 @@ -29771,7 +29807,7 @@ 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 (61 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (82 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 @@ -30009,7 +30045,7 @@ 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 (51 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (79 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 @@ -30115,7 +30151,7 @@ 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 (60 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (80 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 @@ -30266,8 +30302,8 @@ 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 (51 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 (68 ms) +49: [----------] 8 tests from ChainSep/Pdb2gmxTest (614 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 @@ -30411,7 +30447,7 @@ 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 (37 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (45 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 @@ -30553,7 +30589,7 @@ 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 (36 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (45 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 @@ -30695,7 +30731,7 @@ 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 (35 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (43 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 @@ -30837,8 +30873,8 @@ 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 (35 ms) -49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (145 ms total) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (45 ms) +49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (181 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 @@ -31095,7 +31131,7 @@ 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 (1669 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (3937 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 @@ -31182,7 +31218,7 @@ 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 (206 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (624 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 @@ -31362,7 +31398,7 @@ 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 (3344 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (6607 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 @@ -31449,13 +31485,13 @@ 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 (215 ms) -49: [----------] 4 tests from Cyclic/Pdb2gmxTest (5435 ms total) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (302 ms) +49: [----------] 4 tests from Cyclic/Pdb2gmxTest (11472 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 39 tests from 6 test suites ran. (8121 ms total) +49: [==========] 39 tests from 6 test suites ran. (15516 ms total) 49: [ PASSED ] 39 tests. -49/81 Test #49: Pdb2gmx3Test ................................... Passed 8.15 sec +49/81 Test #49: Pdb2gmx3Test ................................... Passed 15.58 sec test 50 Start 50: CorrelationsTest @@ -31466,59 +31502,59 @@ 50: [----------] Global test environment set-up. 50: [----------] 10 tests from AutocorrTest 50: [ RUN ] AutocorrTest.EacNormal -50: [ OK ] AutocorrTest.EacNormal (105 ms) +50: [ OK ] AutocorrTest.EacNormal (134 ms) 50: [ RUN ] AutocorrTest.EacNoNormalize -50: [ OK ] AutocorrTest.EacNoNormalize (59 ms) +50: [ OK ] AutocorrTest.EacNoNormalize (75 ms) 50: [ RUN ] AutocorrTest.EacCos -50: [ OK ] AutocorrTest.EacCos (103 ms) +50: [ OK ] AutocorrTest.EacCos (127 ms) 50: [ RUN ] AutocorrTest.EacVector -50: [ OK ] AutocorrTest.EacVector (171 ms) +50: [ OK ] AutocorrTest.EacVector (205 ms) 50: [ RUN ] AutocorrTest.EacRcross 50: [ OK ] AutocorrTest.EacRcross (1 ms) 50: [ RUN ] AutocorrTest.EacP0 -50: [ OK ] AutocorrTest.EacP0 (185 ms) +50: [ OK ] AutocorrTest.EacP0 (224 ms) 50: [ RUN ] AutocorrTest.EacP1 -50: [ OK ] AutocorrTest.EacP1 (188 ms) +50: [ OK ] AutocorrTest.EacP1 (195 ms) 50: [ RUN ] AutocorrTest.EacP2 -50: [ OK ] AutocorrTest.EacP2 (342 ms) +50: [ OK ] AutocorrTest.EacP2 (387 ms) 50: [ RUN ] AutocorrTest.EacP3 50: [ OK ] AutocorrTest.EacP3 (4 ms) 50: [ RUN ] AutocorrTest.EacP4 -50: [ OK ] AutocorrTest.EacP4 (173 ms) -50: [----------] 10 tests from AutocorrTest (1338 ms total) +50: [ OK ] AutocorrTest.EacP4 (195 ms) +50: [----------] 10 tests from AutocorrTest (1555 ms total) 50: 50: [----------] 10 tests from ExpfitTest 50: [ RUN ] ExpfitTest.EffnEXP1 -50: [ OK ] ExpfitTest.EffnEXP1 (0 ms) +50: [ OK ] ExpfitTest.EffnEXP1 (14 ms) 50: [ RUN ] ExpfitTest.EffnEXP2 -50: [ OK ] ExpfitTest.EffnEXP2 (0 ms) +50: [ OK ] ExpfitTest.EffnEXP2 (2 ms) 50: [ RUN ] ExpfitTest.EffnEXPEXP -50: [ OK ] ExpfitTest.EffnEXPEXP (5 ms) +50: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 50: [ RUN ] ExpfitTest.EffnEXP5 -50: [ OK ] ExpfitTest.EffnEXP5 (4 ms) +50: [ OK ] ExpfitTest.EffnEXP5 (16 ms) 50: [ RUN ] ExpfitTest.EffnEXP7 -50: [ OK ] ExpfitTest.EffnEXP7 (3 ms) +50: [ OK ] ExpfitTest.EffnEXP7 (8 ms) 50: [ RUN ] ExpfitTest.EffnEXP9 -50: [ OK ] ExpfitTest.EffnEXP9 (29 ms) +50: [ OK ] ExpfitTest.EffnEXP9 (75 ms) 50: [ RUN ] ExpfitTest.EffnERF -50: [ OK ] ExpfitTest.EffnERF (2 ms) +50: [ OK ] ExpfitTest.EffnERF (11 ms) 50: [ RUN ] ExpfitTest.EffnERREST -50: [ OK ] ExpfitTest.EffnERREST (2 ms) +50: [ OK ] ExpfitTest.EffnERREST (7 ms) 50: [ RUN ] ExpfitTest.EffnVAC -50: [ OK ] ExpfitTest.EffnVAC (7 ms) +50: [ OK ] ExpfitTest.EffnVAC (16 ms) 50: [ RUN ] ExpfitTest.EffnPRES -50: [ OK ] ExpfitTest.EffnPRES (18 ms) -50: [----------] 10 tests from ExpfitTest (77 ms total) +50: [ OK ] ExpfitTest.EffnPRES (49 ms) +50: [----------] 10 tests from ExpfitTest (203 ms total) 50: 50: [----------] 1 test from ManyAutocorrelationTest 50: [ RUN ] ManyAutocorrelationTest.Empty -50: [ OK ] ManyAutocorrelationTest.Empty (0 ms) -50: [----------] 1 test from ManyAutocorrelationTest (0 ms total) +50: [ OK ] ManyAutocorrelationTest.Empty (10 ms) +50: [----------] 1 test from ManyAutocorrelationTest (10 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 21 tests from 3 test suites ran. (1422 ms total) +50: [==========] 21 tests from 3 test suites ran. (1812 ms total) 50: [ PASSED ] 21 tests. -50/81 Test #50: CorrelationsTest ............................... Passed 1.45 sec +50/81 Test #50: CorrelationsTest ............................... Passed 1.85 sec test 51 Start 51: AnalysisDataUnitTests @@ -31529,16 +31565,16 @@ 51: [----------] Global test environment set-up. 51: [----------] 3 tests from AnalysisDataInitializationTest 51: [ RUN ] AnalysisDataInitializationTest.BasicInitialization -51: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) +51: [ OK ] AnalysisDataInitializationTest.BasicInitialization (8 ms) 51: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules -51: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) +51: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (16 ms) 51: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 51: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) -51: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) +51: [----------] 3 tests from AnalysisDataInitializationTest (24 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData 51: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) +51: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (16 ms) 51: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly @@ -31546,14 +31582,14 @@ 51: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames -51: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) +51: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 51: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks 51: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (0 ms) 51: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 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 (4 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/0 (19 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -31563,7 +31599,7 @@ 51: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 51: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (1 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 @@ -31572,32 +31608,32 @@ 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 (4 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/1 (8 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (0 ms) +51: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (6 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly -51: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (1 ms) +51: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames -51: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) +51: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) 51: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks 51: [ OK ] AnalysisDataCommonTest/2.FullStorageWorks (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData 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 (5 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/2 (10 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (1 ms) +51: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) +51: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (16 ms) 51: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 51: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly @@ -31610,40 +31646,40 @@ 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 (5 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/3 (20 ms total) 51: 51: [----------] 4 tests from AnalysisArrayDataTest 51: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly -51: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (0 ms) +51: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (4 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 (0 ms total) +51: [----------] 4 tests from AnalysisArrayDataTest (5 ms total) 51: 51: [----------] 6 tests from AverageModuleTest 51: [ RUN ] AverageModuleTest.BasicTest -51: [ OK ] AverageModuleTest.BasicTest (0 ms) +51: [ OK ] AverageModuleTest.BasicTest (15 ms) 51: [ RUN ] AverageModuleTest.HandlesMultipointData -51: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) +51: [ OK ] AverageModuleTest.HandlesMultipointData (8 ms) 51: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 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: [ OK ] AverageModuleTest.CanCustomizeXAxis (1 ms) 51: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 51: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -51: [----------] 6 tests from AverageModuleTest (4 ms total) +51: [----------] 6 tests from AverageModuleTest (28 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 (1 ms total) +51: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (6 ms) +51: [----------] 2 tests from FrameAverageModuleTest (7 ms total) 51: 51: [----------] 7 tests from AnalysisHistogramSettingsTest 51: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -31666,21 +31702,21 @@ 51: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (2 ms) 51: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) -51: [----------] 2 tests from SimpleHistogramModuleTest (3 ms total) +51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (5 ms) +51: [----------] 2 tests from SimpleHistogramModuleTest (8 ms total) 51: 51: [----------] 3 tests from WeightedHistogramModuleTest 51: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) +51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (7 ms) 51: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) +51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (8 ms) 51: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 51: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) -51: [----------] 3 tests from WeightedHistogramModuleTest (4 ms total) +51: [----------] 3 tests from WeightedHistogramModuleTest (17 ms total) 51: 51: [----------] 3 tests from BinAverageModuleTest 51: [ RUN ] BinAverageModuleTest.ComputesCorrectly -51: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) +51: [ OK ] BinAverageModuleTest.ComputesCorrectly (1 ms) 51: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 51: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 51: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets @@ -31689,28 +31725,28 @@ 51: 51: [----------] 4 tests from AbstractAverageHistogramTest 51: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -51: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms) +51: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (9 ms) 51: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram -51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms) +51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (8 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) +51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (1 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins -51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (1 ms) -51: [----------] 4 tests from AbstractAverageHistogramTest (4 ms total) +51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (6 ms) +51: [----------] 4 tests from AbstractAverageHistogramTest (26 ms total) 51: 51: [----------] 3 tests from LifetimeModuleTest 51: [ RUN ] LifetimeModuleTest.BasicTest -51: [ OK ] LifetimeModuleTest.BasicTest (0 ms) +51: [ OK ] LifetimeModuleTest.BasicTest (11 ms) 51: [ RUN ] LifetimeModuleTest.CumulativeTest 51: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 51: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 51: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -51: [----------] 3 tests from LifetimeModuleTest (2 ms total) +51: [----------] 3 tests from LifetimeModuleTest (13 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 69 tests from 14 test suites ran. (44 ms total) +51: [==========] 69 tests from 14 test suites ran. (195 ms total) 51: [ PASSED ] 69 tests. -51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.07 sec +51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.25 sec test 52 Start 52: CoordinateIOTests @@ -31731,8 +31767,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (7 ms) -52: [----------] 1 test from OutputSelectorDeathTest (7 ms total) +52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (37 ms) +52: [----------] 1 test from OutputSelectorDeathTest (37 ms total) 52: 52: [----------] 5 tests from TrajectoryFrameWriterTest 52: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -31746,7 +31782,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (6 ms) +52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (27 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31758,7 +31794,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (3 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (4 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31770,7 +31806,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (4 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (12 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31792,10 +31828,10 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (8 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (31 ms) 52: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 52: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -52: [----------] 5 tests from TrajectoryFrameWriterTest (23 ms total) +52: [----------] 5 tests from TrajectoryFrameWriterTest (76 ms total) 52: 52: [----------] 5 tests from OutputAdapterContainer 52: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -31805,14 +31841,14 @@ 52: [ RUN ] OutputAdapterContainer.RejectBadAdapter 52: [ OK ] OutputAdapterContainer.RejectBadAdapter (0 ms) 52: [ RUN ] OutputAdapterContainer.RejectDuplicateAdapter -52: [ OK ] OutputAdapterContainer.RejectDuplicateAdapter (0 ms) +52: [ OK ] OutputAdapterContainer.RejectDuplicateAdapter (6 ms) 52: [ RUN ] OutputAdapterContainer.AcceptMultipleAdapters 52: [ OK ] OutputAdapterContainer.AcceptMultipleAdapters (0 ms) -52: [----------] 5 tests from OutputAdapterContainer (0 ms total) +52: [----------] 5 tests from OutputAdapterContainer (7 ms total) 52: 52: [----------] 5 tests from FlagTest 52: [ RUN ] FlagTest.CanSetSimpleFlag -52: [ OK ] FlagTest.CanSetSimpleFlag (0 ms) +52: [ OK ] FlagTest.CanSetSimpleFlag (7 ms) 52: [ RUN ] FlagTest.CanAddNewBox 52: [ OK ] FlagTest.CanAddNewBox (0 ms) 52: [ RUN ] FlagTest.SetsImplicitPrecisionChange @@ -31821,7 +31857,7 @@ 52: [ OK ] FlagTest.SetsImplicitStartTimeChange (0 ms) 52: [ RUN ] FlagTest.SetsImplicitTimeStepChange 52: [ OK ] FlagTest.SetsImplicitTimeStepChange (0 ms) -52: [----------] 5 tests from FlagTest (0 ms total) +52: [----------] 5 tests from FlagTest (8 ms total) 52: 52: [----------] 5 tests from SetAtomsTest 52: [ RUN ] SetAtomsTest.RemovesExistingAtoms @@ -31847,7 +31883,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.AddsNewAtoms (4 ms) +52: [ OK ] SetAtomsTest.AddsNewAtoms (12 ms) 52: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31859,7 +31895,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (4 ms) +52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (12 ms) 52: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31871,7 +31907,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (3 ms) +52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (4 ms) 52: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31883,8 +31919,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (3 ms) -52: [----------] 5 tests from SetAtomsTest (19 ms total) +52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (12 ms) +52: [----------] 5 tests from SetAtomsTest (47 ms total) 52: 52: [----------] 2 tests from SetBothTimeTest 52: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -31895,10 +31931,10 @@ 52: 52: [----------] 2 tests from SetStartTimeTest 52: [ RUN ] SetStartTimeTest.WorksWithNonZeroStart -52: [ OK ] SetStartTimeTest.WorksWithNonZeroStart (0 ms) +52: [ OK ] SetStartTimeTest.WorksWithNonZeroStart (4 ms) 52: [ RUN ] SetStartTimeTest.WorksWithZeroStart 52: [ OK ] SetStartTimeTest.WorksWithZeroStart (0 ms) -52: [----------] 2 tests from SetStartTimeTest (0 ms total) +52: [----------] 2 tests from SetStartTimeTest (4 ms total) 52: 52: [----------] 1 test from SetTimeStepTest 52: [ RUN ] SetTimeStepTest.SetTimeStepWorks @@ -31917,7 +31953,7 @@ 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 (3 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (14 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31929,7 +31965,7 @@ 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 (3 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (4 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31941,7 +31977,7 @@ 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 (3 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (12 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31953,7 +31989,7 @@ 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 (3 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (8 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31965,7 +32001,7 @@ 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 (3 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (12 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31977,8 +32013,8 @@ 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 (3 ms) -52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (20 ms total) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (12 ms) +52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (64 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -31992,7 +32028,7 @@ 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 (3 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (8 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32004,7 +32040,7 @@ 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 (3 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (12 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32016,8 +32052,8 @@ 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 (3 ms) -52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (10 ms total) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (4 ms) +52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (25 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -32050,7 +32086,7 @@ 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 (7 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (20 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32072,7 +32108,7 @@ 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 (7 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (25 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32094,7 +32130,7 @@ 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 (8 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (23 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32116,8 +32152,8 @@ 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 (7 ms) -52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (29 ms total) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (22 ms) +52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (91 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -32155,8 +32191,8 @@ 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 (4 ms) -52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (12 ms total) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (6 ms) +52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (15 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -32191,19 +32227,19 @@ 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 (3 ms) -52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (8 ms total) +52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (6 ms) +52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (10 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 -52: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 (1 ms) +52: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 (0 ms) 52: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 52: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 (0 ms) 52: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 52: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 (0 ms) 52: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 52: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (0 ms) -52: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (1 ms total) +52: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (0 ms total) 52: 52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles 52: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 @@ -32217,7 +32253,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (9 ms) 52: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32230,7 +32266,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (4 ms) -52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (8 ms total) +52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (13 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -32267,7 +32303,7 @@ 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 (3 ms) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (4 ms) 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32291,13 +32327,13 @@ 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 (3 ms) -52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (15 ms total) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (4 ms) +52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (17 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 64 tests from 19 test suites ran. (160 ms total) +52: [==========] 64 tests from 19 test suites ran. (421 ms total) 52: [ PASSED ] 64 tests. -52/81 Test #52: CoordinateIOTests .............................. Passed 0.21 sec +52/81 Test #52: CoordinateIOTests .............................. Passed 0.48 sec test 53 Start 53: TrajectoryAnalysisUnitTests @@ -32319,7 +32355,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesSimpleAngles (3 ms) +53: [ OK ] AngleModuleTest.ComputesSimpleAngles (39 ms) 53: [ RUN ] AngleModuleTest.ComputesDihedrals 53: Analyzed topology coordinates 53: @@ -32332,7 +32368,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesDihedrals (3 ms) +53: [ OK ] AngleModuleTest.ComputesDihedrals (8 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 53: Analyzed topology coordinates 53: @@ -32345,7 +32381,7 @@ 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 (8 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 53: Analyzed topology coordinates 53: @@ -32358,7 +32394,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms) +53: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (12 ms) 53: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 53: Analyzed topology coordinates 53: @@ -32371,7 +32407,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (3 ms) +53: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (15 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 53: Analyzed topology coordinates 53: @@ -32384,7 +32420,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) +53: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (12 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 @@ -32399,7 +32435,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (3 ms) +53: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (8 ms) 53: [ RUN ] AngleModuleTest.ComputesMultipleAngles 53: Analyzed topology coordinates 53: @@ -32412,7 +32448,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesMultipleAngles (3 ms) +53: [ OK ] AngleModuleTest.ComputesMultipleAngles (12 ms) 53: [ RUN ] AngleModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -32425,7 +32461,7 @@ 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 (11 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 53: Analyzed topology coordinates 53: @@ -32438,7 +32474,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (3 ms) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (12 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 53: Analyzed topology coordinates 53: @@ -32451,8 +32487,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms) -53: [----------] 11 tests from AngleModuleTest (36 ms total) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (4 ms) +53: [----------] 11 tests from AngleModuleTest (144 ms total) 53: 53: [----------] 5 tests from ClustsizeTest 53: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -32463,7 +32499,7 @@ 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 (1 ms) +53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (12 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 @@ -32472,7 +32508,7 @@ 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 (1 ms) +53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (5 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) @@ -32481,7 +32517,7 @@ 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 (4 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) @@ -32490,7 +32526,7 @@ 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 (2 ms) +53: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (3 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) @@ -32499,12 +32535,12 @@ 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 (1 ms) -53: [----------] 5 tests from ClustsizeTest (8 ms total) +53: 50%100%[ OK ] ClustsizeTest.MolCSize (8 ms) +53: [----------] 5 tests from ClustsizeTest (33 ms total) 53: 53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (1 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 53: Reading frames from gro file 'Test system', 8 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -32519,7 +32555,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (11 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 53: Reading frames from gro file 'Test system', 8 atoms. 53: Reading frame 0 time 0.000 @@ -32532,10 +32568,10 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (3 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (21 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (7 ms total) +53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (34 ms total) 53: 53: [----------] 4 tests from ConvertTrjModuleTest 53: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -32543,28 +32579,28 @@ 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 (11 ms) +53: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (52 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 (10 ms) +53: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (25 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 (1 ms) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (6 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 (1 ms) -53: [----------] 4 tests from ConvertTrjModuleTest (24 ms total) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (3 ms) +53: [----------] 4 tests from ConvertTrjModuleTest (89 ms total) 53: 53: [----------] 6 tests from DistanceModuleTest 53: [ RUN ] DistanceModuleTest.ComputesDistances @@ -32583,7 +32619,7 @@ 53: Number of samples: 5 53: Average distance: 1.43246 nm 53: Standard deviation: 0.96700 nm -53: [ OK ] DistanceModuleTest.ComputesDistances (3 ms) +53: [ OK ] DistanceModuleTest.ComputesDistances (14 ms) 53: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 53: Analyzed topology coordinates 53: @@ -32604,7 +32640,7 @@ 53: Number of samples: 4 53: Average distance: 1.81066 nm 53: Standard deviation: 0.79289 nm -53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (4 ms) +53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (12 ms) 53: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -32621,7 +32657,7 @@ 53: Number of samples: 3 53: Average distance: 1.72076 nm 53: Standard deviation: 1.24839 nm -53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (3 ms) +53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (15 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 53: Analyzed topology coordinates 53: @@ -32638,7 +32674,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (9 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (51 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 53: Analyzed topology coordinates 53: @@ -32655,7 +32691,7 @@ 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 (34 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 53: Analyzed topology coordinates 53: @@ -32672,8 +32708,8 @@ 53: Number of samples: 10 53: Average distance: 1.82913 nm 53: Standard deviation: 0.78478 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (9 ms) -53: [----------] 6 tests from DistanceModuleTest (41 ms total) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (39 ms) +53: [----------] 6 tests from DistanceModuleTest (172 ms total) 53: 53: [----------] 2 tests from ExtractClusterModuleTest 53: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -32681,13 +32717,13 @@ 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 (11 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 (2 ms) -53: [----------] 2 tests from ExtractClusterModuleTest (5 ms total) +53: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (5 ms) +53: [----------] 2 tests from ExtractClusterModuleTest (16 ms total) 53: 53: [----------] 2 tests from FreeVolumeModuleTest 53: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -32753,7 +32789,7 @@ 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 (88 ms) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (272 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) @@ -32807,8 +32843,8 @@ 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 (86 ms) -53: [----------] 2 tests from FreeVolumeModuleTest (175 ms total) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (268 ms) +53: [----------] 2 tests from FreeVolumeModuleTest (540 ms total) 53: 53: [----------] 11 tests from MsdModuleTest 53: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -32824,7 +32860,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.threeDimensionalDiffusion (3 ms) +53: [ OK ] MsdModuleTest.threeDimensionalDiffusion (23 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 @@ -32852,7 +32888,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.oneDimensionalDiffusion (3 ms) +53: [ OK ] MsdModuleTest.oneDimensionalDiffusion (7 ms) 53: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 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 @@ -32866,7 +32902,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (3 ms) +53: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (11 ms) 53: [ RUN ] MsdModuleTest.multipleGroupsWork 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -32903,7 +32939,7 @@ 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 -235685889 +53: Setting the LD random seed to 1576763263 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -32930,7 +32966,7 @@ 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 (28 ms) +53: [ OK ] MsdModuleTest.multipleGroupsWork (126 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]: @@ -32967,7 +33003,7 @@ 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 -604506115 +53: Setting the LD random seed to 1057995737 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -32994,7 +33030,7 @@ 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 (29 ms) +53: [ OK ] MsdModuleTest.trestartLessThanDt (77 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]: @@ -33031,7 +33067,7 @@ 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 -9012499 +53: Setting the LD random seed to -881008641 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33058,7 +33094,7 @@ 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 (27 ms) +53: [ OK ] MsdModuleTest.trestartGreaterThanDt (81 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]: @@ -33095,7 +33131,7 @@ 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 -224633049 +53: Setting the LD random seed to 952855031 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33122,7 +33158,7 @@ 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 (25 ms) +53: [ OK ] MsdModuleTest.molTest (60 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]: @@ -33159,7 +33195,7 @@ 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 2038397433 +53: Setting the LD random seed to 2145348982 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33186,7 +33222,7 @@ 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 (25 ms) +53: [ OK ] MsdModuleTest.beginFit (50 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]: @@ -33223,7 +33259,7 @@ 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 2080332798 +53: Setting the LD random seed to -302389297 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33250,7 +33286,7 @@ 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 (25 ms) +53: [ OK ] MsdModuleTest.endFit (45 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]: @@ -33290,7 +33326,7 @@ 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 -570605697 +53: Setting the LD random seed to -417793 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33317,8 +33353,8 @@ 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 (26 ms) -53: [----------] 11 tests from MsdModuleTest (201 ms total) +53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (41 ms) +53: [----------] 11 tests from MsdModuleTest (530 ms total) 53: 53: [----------] 9 tests from PairDistanceModuleTest 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -33333,7 +33369,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesAllDistances (3 ms) +53: [ OK ] PairDistanceModuleTest.ComputesAllDistances (5 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 53: Analyzed topology coordinates 53: @@ -33346,7 +33382,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (3 ms) +53: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (4 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -33359,7 +33395,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) +53: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (4 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 53: Analyzed topology coordinates 53: @@ -33372,7 +33408,7 @@ 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 (4 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -33385,7 +33421,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (2 ms) +53: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (4 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -33398,7 +33434,7 @@ 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 (4 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -33411,7 +33447,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (3 ms) +53: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (5 ms) 53: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 53: Analyzed topology coordinates 53: @@ -33424,7 +33460,7 @@ 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 (4 ms) 53: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 53: Analyzed topology coordinates 53: @@ -33437,8 +33473,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms) -53: [----------] 9 tests from PairDistanceModuleTest (26 ms total) +53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (4 ms) +53: [----------] 9 tests from PairDistanceModuleTest (42 ms total) 53: 53: [----------] 5 tests from RdfModuleTest 53: [ RUN ] RdfModuleTest.BasicTest @@ -33453,12 +33489,12 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.BasicTest (24 ms) +53: [ OK ] RdfModuleTest.BasicTest (43 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 (17 ms) +53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (24 ms) 53: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 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 ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (27 ms) +53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (37 ms) 53: [ RUN ] RdfModuleTest.CalculatesSurf 53: Analyzed topology coordinates 53: @@ -33484,7 +33520,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesSurf (15 ms) +53: [ OK ] RdfModuleTest.CalculatesSurf (25 ms) 53: [ RUN ] RdfModuleTest.CalculatesXY 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 ] RdfModuleTest.CalculatesXY (27 ms) -53: [----------] 5 tests from RdfModuleTest (112 ms total) +53: [ OK ] RdfModuleTest.CalculatesXY (40 ms) +53: [----------] 5 tests from RdfModuleTest (170 ms total) 53: 53: [----------] 5 tests from SasaModuleTest 53: [ RUN ] SasaModuleTest.BasicTest @@ -33543,7 +33579,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.BasicTest (15 ms) +53: [ OK ] SasaModuleTest.BasicTest (34 ms) 53: [ RUN ] SasaModuleTest.HandlesSelectedResidues 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -33586,7 +33622,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesSelectedResidues (8 ms) +53: [ OK ] SasaModuleTest.HandlesSelectedResidues (13 ms) 53: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -33629,7 +33665,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (6 ms) +53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (11 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -33672,7 +33708,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (8 ms) +53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (14 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -33715,8 +33751,8 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (8 ms) -53: [----------] 5 tests from SasaModuleTest (49 ms total) +53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (42 ms) +53: [----------] 5 tests from SasaModuleTest (120 ms total) 53: 53: [----------] 8 tests from SelectModuleTest 53: [ RUN ] SelectModuleTest.BasicTest @@ -33733,7 +33769,7 @@ 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 (20 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 @@ -33748,7 +33784,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (3 ms) +53: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (14 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 @@ -33763,7 +33799,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (3 ms) +53: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (8 ms) 53: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 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 @@ -33778,7 +33814,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (3 ms) +53: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (15 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 @@ -33793,7 +33829,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (3 ms) +53: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (4 ms) 53: [ RUN ] SelectModuleTest.NormalizesSizes 53: Analyzed topology coordinates 53: @@ -33806,7 +33842,7 @@ 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 (9 ms) 53: [ RUN ] SelectModuleTest.WritesResidueNumbers 53: Analyzed topology coordinates 53: @@ -33819,7 +33855,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.WritesResidueNumbers (2 ms) +53: [ OK ] SelectModuleTest.WritesResidueNumbers (17 ms) 53: [ RUN ] SelectModuleTest.WritesResidueIndices 53: Analyzed topology coordinates 53: @@ -33832,31 +33868,31 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) -53: [----------] 8 tests from SelectModuleTest (27 ms total) +53: [ OK ] SelectModuleTest.WritesResidueIndices (5 ms) +53: [----------] 8 tests from SelectModuleTest (97 ms total) 53: 53: [----------] 10 tests from SurfaceAreaTest 53: [ RUN ] SurfaceAreaTest.ComputesSinglePoint -53: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) +53: [ OK ] SurfaceAreaTest.ComputesSinglePoint (5 ms) 53: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -53: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) +53: [ OK ] SurfaceAreaTest.ComputesTwoPoints (2 ms) 53: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -53: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) +53: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints12 -53: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) +53: [ OK ] SurfaceAreaTest.SurfacePoints12 (4 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints32 53: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints42 53: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints122 -53: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) +53: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) 53: [ RUN ] SurfaceAreaTest.Computes100Points 53: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) +53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (7 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) -53: [----------] 10 tests from SurfaceAreaTest (10 ms total) +53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (12 ms) +53: [----------] 10 tests from SurfaceAreaTest (37 ms total) 53: 53: [----------] 4 tests from TopologyInformation 53: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -33872,7 +33908,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TopologyInformation.WorksWithGroFile (3 ms) +53: [ OK ] TopologyInformation.WorksWithGroFile (9 ms) 53: [ RUN ] TopologyInformation.WorksWithPdbFile 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -33884,7 +33920,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TopologyInformation.WorksWithPdbFile (3 ms) +53: [ OK ] TopologyInformation.WorksWithPdbFile (16 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]: @@ -33917,7 +33953,7 @@ 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 -134480105 +53: Setting the LD random seed to -2695553 53: 53: Generated 330891 of the 330891 non-bonded parameter combinations 53: @@ -33929,8 +33965,8 @@ 53: Analysing Protein... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (484 ms) -53: [----------] 4 tests from TopologyInformation (491 ms total) +53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (1117 ms) +53: [----------] 4 tests from TopologyInformation (1144 ms total) 53: 53: [----------] 4 tests from TrajectoryModuleTest 53: [ RUN ] TrajectoryModuleTest.BasicTest @@ -33947,7 +33983,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.BasicTest (3 ms) +53: [ OK ] TrajectoryModuleTest.BasicTest (12 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 @@ -33962,7 +33998,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.PlotsXOnly (3 ms) +53: [ OK ] TrajectoryModuleTest.PlotsXOnly (8 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 @@ -33977,7 +34013,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) +53: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (12 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 @@ -33992,8 +34028,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) -53: [----------] 4 tests from TrajectoryModuleTest (12 ms total) +53: [ OK ] TrajectoryModuleTest.HandlesNoForces (4 ms) +53: [----------] 4 tests from TrajectoryModuleTest (41 ms total) 53: 53: [----------] 5 tests from UnionFinderTest 53: [ RUN ] UnionFinderTest.WorksEmpty @@ -34014,9 +34050,9 @@ 53: [----------] 1 test from MappedUnionFinderTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 96 tests from 17 test suites ran. (1232 ms total) +53: [==========] 96 tests from 17 test suites ran. (3218 ms total) 53: [ PASSED ] 96 tests. -53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 1.26 sec +53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 3.29 sec test 54 Start 54: EnergyAnalysisUnitTests @@ -34034,8 +34070,8 @@ 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 (9 ms) -54: [----------] 1 test from DhdlTest (9 ms total) +54: [ OK ] DhdlTest.ExtractDhdl (65 ms) +54: [----------] 1 test from DhdlTest (65 ms total) 54: 54: [----------] 1 test from OriresTest 54: [ RUN ] OriresTest.ExtractOrires @@ -34046,8 +34082,8 @@ 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 (12 ms) -54: [----------] 1 test from OriresTest (12 ms total) +54: [ OK ] OriresTest.ExtractOrires (112 ms) +54: [----------] 1 test from OriresTest (112 ms total) 54: 54: [----------] 3 tests from EnergyTest 54: [ RUN ] EnergyTest.ExtractEnergy @@ -34078,7 +34114,7 @@ 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 (7 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: @@ -34137,8 +34173,8 @@ 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 (2 ms) -54: [----------] 3 tests from EnergyTest (8 ms total) +54: [ OK ] EnergyTest.ExtractEnergyMixed (11 ms) +54: [----------] 3 tests from EnergyTest (23 ms total) 54: 54: [----------] 2 tests from ViscosityTest 54: [ RUN ] ViscosityTest.EinsteinViscosity @@ -34162,7 +34198,7 @@ 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 (223 ms) +54: [ OK ] ViscosityTest.EinsteinViscosity (255 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 @@ -34184,13 +34220,13 @@ 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 (235 ms) -54: [----------] 2 tests from ViscosityTest (458 ms total) +54: [ OK ] ViscosityTest.EinsteinViscosityIntegral (251 ms) +54: [----------] 2 tests from ViscosityTest (507 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 7 tests from 4 test suites ran. (490 ms total) +54: [==========] 7 tests from 4 test suites ran. (709 ms total) 54: [ PASSED ] 7 tests. -54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.51 sec +54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.77 sec test 55 Start 55: ToolUnitTests @@ -34229,7 +34265,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -56624899 +55: Setting the LD random seed to -807717407 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -34256,7 +34292,7 @@ 55: comm-mode = Linear 55: nstcomm = 100 55: bd-fric = 0 -55: ld-seed = -56624899 +55: ld-seed = -807717407 55: emtol = 10 55: emstep = 0.01 55: niter = 20 @@ -37173,21 +37209,21 @@ 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 (41 ms) +55: [ OK ] DumpTest.WorksWithTpr (23 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 (1 ms) -55: [----------] 2 tests from DumpTest (42 ms total) +55: [----------] 2 tests from DumpTest (25 ms total) 55: 55: [----------] 3 tests from HelpwritingTest 55: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -55: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) +55: [ OK ] HelpwritingTest.ConvertTprWritesHelp (4 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 (1 ms total) +55: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (1 ms) +55: [----------] 3 tests from HelpwritingTest (6 ms total) 55: 55: [----------] 4 tests from ReportMethodsTest 55: @@ -37219,7 +37255,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -1118848007 +55: Setting the LD random seed to -69206017 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -37237,7 +37273,7 @@ 55: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 55: [ RUN ] ReportMethodsTest.WritesCorrectInformation 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) +55: [ OK ] ReportMethodsTest.WritesCorrectInformation (5 ms) 55: [ RUN ] ReportMethodsTest.ToolEndToEndTest 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: section: Methods @@ -37251,7 +37287,7 @@ 55: with a cut-off of 1 nm. 55: A single cut-off of 1.1 nm was used for Van der Waals interactions. 55: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -55: [----------] 4 tests from ReportMethodsTest (1 ms total) +55: [----------] 4 tests from ReportMethodsTest (6 ms total) 55: 55: [----------] 3 tests from ConvertTprTest 55: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -37289,7 +37325,7 @@ 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 -537133121 +55: Setting the LD random seed to -1083310104 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -37337,7 +37373,7 @@ 55: Run end step 200000 55: Run end time 200 ps 55: -55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (452 ms) +55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (476 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]: @@ -37371,7 +37407,7 @@ 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 -34865185 +55: Setting the LD random seed to -1275644422 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -37401,7 +37437,7 @@ 55: Run end step 100000 55: Run end time 100 ps 55: -55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (470 ms) +55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (463 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]: @@ -37436,7 +37472,7 @@ 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 -3245075 +55: Setting the LD random seed to -1191256202 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -37465,8 +37501,8 @@ 55: Run end step 102 55: Run end time 0.102 ps 55: -55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (466 ms) -55: [----------] 3 tests from ConvertTprTest (1388 ms total) +55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (511 ms) +55: [----------] 3 tests from ConvertTprTest (1452 ms total) 55: 55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -37483,7 +37519,7 @@ 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.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (7 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -37561,7 +37597,7 @@ 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.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (8 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -37591,7 +37627,7 @@ 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 (0 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 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 @@ -37654,7 +37690,7 @@ 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 (24 ms total) 55: 55: [----------] 30 tests from Works/TrjconvDumpTest 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -37687,7 +37723,7 @@ 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_trr_dump_time_0_30 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (13 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_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 @@ -37721,7 +37757,7 @@ 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 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 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 @@ -37733,7 +37769,7 @@ 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_0_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 55: Will write trr: Trajectory in portable xdr format 55: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -37746,7 +37782,7 @@ 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_0_30 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_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 @@ -37759,7 +37795,7 @@ 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 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 55: Will write trr: Trajectory in portable xdr format 55: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -37772,7 +37808,7 @@ 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_999999_00 (1 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (7 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 @@ -37883,7 +37919,7 @@ 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_1_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 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. @@ -37952,7 +37988,7 @@ 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_pdb_dump_time_1_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (1 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 55: Will write trr: Trajectory in portable xdr format 55: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -38020,12 +38056,12 @@ 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 (17 ms total) +55: [----------] 30 tests from Works/TrjconvDumpTest (43 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 54 tests from 6 test suites ran. (2399 ms total) +55: [==========] 54 tests from 6 test suites ran. (2832 ms total) 55: [ PASSED ] 54 tests. -55/81 Test #55: ToolUnitTests .................................. Passed 2.44 sec +55/81 Test #55: ToolUnitTests .................................. Passed 2.88 sec test 56 Start 56: FileIOTests @@ -38070,7 +38106,7 @@ 56: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 56: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 56: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) -56: [----------] 4 tests from MrcDensityMap (2 ms total) +56: [----------] 4 tests from MrcDensityMap (3 ms total) 56: 56: [----------] 8 tests from MrcDensityMapHeaderTest 56: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -38167,23 +38203,23 @@ 56: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 56: [ RUN ] XvgioTest.readXvgDeprecatedWorks 56: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) -56: [----------] 4 tests from XvgioTest (0 ms total) +56: [----------] 4 tests from XvgioTest (1 ms total) 56: 56: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 56: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 -56: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) +56: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (2 ms) 56: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 56: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 56: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 56: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 56: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 56: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -56: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +56: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (4 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 42 tests from 10 test suites ran. (7 ms total) +56: [==========] 42 tests from 10 test suites ran. (11 ms total) 56: [ PASSED ] 42 tests. -56/81 Test #56: FileIOTests .................................... Passed 0.05 sec +56/81 Test #56: FileIOTests .................................... Passed 0.03 sec test 57 Start 57: SelectionUnitTests @@ -38199,15 +38235,15 @@ 57: 57: [----------] 15 tests from IndexBlockTest 57: [ RUN ] IndexBlockTest.CreatesUnknownBlock -57: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) +57: [ OK ] IndexBlockTest.CreatesUnknownBlock (1 ms) 57: [ RUN ] IndexBlockTest.CreatesAtomBlock -57: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) +57: [ OK ] IndexBlockTest.CreatesAtomBlock (1 ms) 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 57: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 57: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology -57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) +57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (2 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesSingleBlock @@ -38228,7 +38264,7 @@ 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 57: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -57: [----------] 15 tests from IndexBlockTest (1 ms total) +57: [----------] 15 tests from IndexBlockTest (8 ms total) 57: 57: [----------] 11 tests from IndexMapTest 57: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -38240,20 +38276,20 @@ 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 57: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule -57: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) +57: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (1 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 57: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 57: [ RUN ] IndexMapTest.InitializesMoleculeBlock -57: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) +57: [ OK ] IndexMapTest.InitializesMoleculeBlock (1 ms) 57: [ RUN ] IndexMapTest.MapsSingleBlock -57: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) +57: [ OK ] IndexMapTest.MapsSingleBlock (1 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 (0 ms) -57: [----------] 11 tests from IndexMapTest (2 ms total) +57: [ OK ] IndexMapTest.HandlesMultipleRequests (1 ms) +57: [----------] 11 tests from IndexMapTest (8 ms total) 57: 57: [----------] 3 tests from IndexGroupsAndNamesTest 57: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -38266,23 +38302,23 @@ 57: 57: [----------] 15 tests from NeighborhoodSearchTest 57: [ RUN ] NeighborhoodSearchTest.SimpleSearch -57: [ OK ] NeighborhoodSearchTest.SimpleSearch (16 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearch (33 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (17 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (45 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchBox -57: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchBox (6 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (10 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (17 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (5 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (10 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 57: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (7 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 57: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (50 ms) +57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (111 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 57: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -38292,30 +38328,30 @@ 57: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 57: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (4 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (6 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 57: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -57: [----------] 15 tests from NeighborhoodSearchTest (113 ms total) +57: [----------] 15 tests from NeighborhoodSearchTest (241 ms total) 57: 57: [----------] 13 tests from PositionCalculationTest 57: [ RUN ] PositionCalculationTest.ComputesAtomPositions -57: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) +57: [ OK ] PositionCalculationTest.ComputesAtomPositions (4 ms) 57: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex 57: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 57: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions -57: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) +57: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (4 ms) 57: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 57: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions -57: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) +57: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (2 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole -57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) +57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (1 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionMask -57: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) +57: [ OK ] PositionCalculationTest.ComputesPositionMask (1 ms) 57: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 @@ -38323,8 +38359,8 @@ 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 (4 ms total) +57: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (1 ms) +57: [----------] 13 tests from PositionCalculationTest (18 ms total) 57: 57: [----------] 33 tests from SelectionCollectionTest 57: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -38334,13 +38370,13 @@ 57: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 57: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry -57: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (4 ms) +57: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 57: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 57: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 57: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions -57: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) +57: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (14 ms) 57: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 57: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 @@ -38374,7 +38410,7 @@ 57: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 57: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 57: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 -57: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) +57: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (8 ms) 57: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 57: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets @@ -38388,57 +38424,57 @@ 57: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 57: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 57: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection -57: [ OK ] SelectionCollectionTest.RetrieveInvalidSelection (0 ms) +57: [ OK ] SelectionCollectionTest.RetrieveInvalidSelection (6 ms) 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 (18 ms total) +57: [----------] 33 tests from SelectionCollectionTest (43 ms total) 57: 57: [----------] 14 tests from SelectionCollectionInteractiveTest 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (4 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation -57: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (2 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (1 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups -57: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (1 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 57: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus -57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (3 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus -57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (2 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline -57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (1 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 57: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (1 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (1 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively -57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -57: [----------] 14 tests from SelectionCollectionInteractiveTest (7 ms total) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (1 ms) +57: [----------] 14 tests from SelectionCollectionInteractiveTest (25 ms total) 57: 57: [----------] 70 tests from SelectionCollectionDataTest 57: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 57: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr -57: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (2 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResnr -57: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesResnr (19 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 57: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex -57: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (4 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomname -57: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAtomname (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 57: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype @@ -38452,45 +38488,45 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 57: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -57: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (3 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -57: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBeta 57: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResname 57: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -57: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -57: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (4 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (13 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (14 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (4 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (4 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (2 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (7 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (2 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (19 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -57: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 57: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (37 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections @@ -38498,7 +38534,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions -57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions @@ -38506,7 +38542,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 57: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching @@ -38514,13 +38550,13 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 57: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 57: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame -57: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (2 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 57: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods @@ -38530,19 +38566,19 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -57: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 57: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 57: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -57: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 57: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis @@ -38550,7 +38586,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 57: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups @@ -38560,14 +38596,14 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (2 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (10 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (2 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (4 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (6 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (6 ms) -57: [----------] 70 tests from SelectionCollectionDataTest (84 ms total) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (8 ms) +57: [----------] 70 tests from SelectionCollectionDataTest (264 ms total) 57: 57: [----------] 17 tests from SelectionOptionTest 57: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -38577,7 +38613,7 @@ 57: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 57: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 57: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired -57: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) +57: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (4 ms) 57: [ RUN ] SelectionOptionTest.ChecksEmptySelections 57: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 57: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections @@ -38599,12 +38635,12 @@ 57: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 57: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections -57: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) +57: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (4 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 (5 ms total) +57: [----------] 17 tests from SelectionOptionTest (15 ms total) 57: 57: [----------] 9 tests from SelectionFileOptionTest 57: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -38620,17 +38656,17 @@ 57: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 57: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 57: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile -57: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) +57: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (8 ms) 57: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile -57: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) +57: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (4 ms) 57: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 57: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -57: [----------] 9 tests from SelectionFileOptionTest (3 ms total) +57: [----------] 9 tests from SelectionFileOptionTest (15 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 201 tests from 11 test suites ran. (241 ms total) +57: [==========] 201 tests from 11 test suites ran. (641 ms total) 57: [ PASSED ] 201 tests. -57/81 Test #57: SelectionUnitTests ............................. Passed 0.29 sec +57/81 Test #57: SelectionUnitTests ............................. Passed 0.69 sec test 58 Start 58: MdrunOutputTests @@ -38641,8 +38677,8 @@ 58: [----------] Global test environment set-up. 58: [----------] 1 test from MdrunTest 58: [ RUN ] MdrunTest.WritesHelp -58: [ OK ] MdrunTest.WritesHelp (120 ms) -58: [----------] 1 test from MdrunTest (120 ms total) +58: [ OK ] MdrunTest.WritesHelp (168 ms) +58: [----------] 1 test from MdrunTest (168 ms total) 58: 58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -38675,7 +38711,7 @@ 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 -1631791109 +58: Setting the LD random seed to 1329065433 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -38696,9 +38732,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.006 0.003 189.1 +58: Time: 0.133 0.067 199.7 58: (ns/day) (hour/ns) -58: Performance: 52.539 0.457 +58: Performance: 2.586 9.279 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -38713,7 +38749,7 @@ 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 (15 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (251 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 @@ -38744,7 +38780,7 @@ 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 -1361059925 +58: Setting the LD random seed to -69369956 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -38765,9 +38801,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.002 0.001 190.3 +58: Time: 0.003 0.001 188.6 58: (ns/day) (hour/ns) -58: Performance: 136.108 0.176 +58: Performance: 127.601 0.188 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -38782,7 +38818,7 @@ 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 (30 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 @@ -38813,7 +38849,7 @@ 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 1795096299 +58: Setting the LD random seed to -10364931 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -38834,9 +38870,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.003 0.002 191.3 +58: Time: 0.003 0.002 189.6 58: (ns/day) (hour/ns) -58: Performance: 113.017 0.212 +58: Performance: 111.745 0.215 58: Reading frame 0 time 0.000 58: # Atoms 3 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -38851,8 +38887,8 @@ 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 (8 ms) -58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (36 ms total) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (32 ms) +58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (314 ms total) 58: 58: [----------] 2 tests from Argon12/OutputFiles 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -38905,10 +38941,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.003 0.002 192.5 +58: Time: 0.004 0.002 191.7 58: (ns/day) (hour/ns) -58: Performance: 851.028 0.028 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (11 ms) +58: Performance: 691.968 0.035 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (46 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]: @@ -38959,11 +38995,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.004 0.002 196.9 +58: Time: 0.042 0.021 199.5 58: (ns/day) (hour/ns) -58: Performance: 652.744 0.037 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (8 ms) -58: [----------] 2 tests from Argon12/OutputFiles (20 ms total) +58: Performance: 69.330 0.346 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (47 ms) +58: [----------] 2 tests from Argon12/OutputFiles (94 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/Trajectories 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -38991,7 +39027,7 @@ 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 -1883702529 +58: Setting the LD random seed to 2096099709 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39012,10 +39048,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.020 0.010 198.0 +58: Time: 0.055 0.027 199.2 58: (ns/day) (hour/ns) -58: Performance: 59.839 0.401 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (23 ms) +58: Performance: 22.052 1.088 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (65 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -39041,7 +39077,7 @@ 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 -704662548 +58: Setting the LD random seed to -1074430241 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39062,10 +39098,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.026 0.013 198.7 +58: Time: 0.046 0.023 199.2 58: (ns/day) (hour/ns) -58: Performance: 46.867 0.512 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (25 ms) +58: Performance: 26.071 0.921 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (51 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -39091,7 +39127,7 @@ 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 -71304741 +58: Setting the LD random seed to -1083572761 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39112,11 +39148,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.006 0.003 194.5 +58: Time: 0.045 0.022 198.9 58: (ns/day) (hour/ns) -58: Performance: 181.739 0.132 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (13 ms) -58: [----------] 3 tests from MdrunCanWrite/Trajectories (62 ms total) +58: Performance: 26.899 0.892 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (40 ms) +58: [----------] 3 tests from MdrunCanWrite/Trajectories (157 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/NptTrajectories 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -39144,7 +39180,7 @@ 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 -100828417 +58: Setting the LD random seed to -578830853 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39165,10 +39201,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.003 0.002 191.1 +58: Time: 0.003 0.002 190.6 58: (ns/day) (hour/ns) -58: Performance: 152.863 0.157 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (19 ms) +58: Performance: 145.207 0.165 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (54 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 58: 58: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -39204,7 +39240,7 @@ 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 -539412999 +58: Setting the LD random seed to -2318857 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39225,10 +39261,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.007 0.004 195.5 +58: Time: 0.115 0.057 199.6 58: (ns/day) (hour/ns) -58: Performance: 71.496 0.336 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (11 ms) +58: Performance: 4.510 5.321 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (78 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -39254,7 +39290,7 @@ 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 2145298395 +58: Setting the LD random seed to -547358745 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39275,16 +39311,16 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.004 0.002 192.1 +58: Time: 0.003 0.002 188.2 58: (ns/day) (hour/ns) -58: Performance: 126.341 0.190 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (9 ms) -58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (41 ms total) +58: Performance: 147.212 0.163 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (57 ms) +58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (190 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 12 tests from 5 test suites ran. (630 ms total) +58: [==========] 12 tests from 5 test suites ran. (1567 ms total) 58: [ PASSED ] 12 tests. -58/81 Test #58: MdrunOutputTests ............................... Passed 0.65 sec +58/81 Test #58: MdrunOutputTests ............................... Passed 1.63 sec test 59 Start 59: MdrunModulesTests @@ -39322,14 +39358,14 @@ 59: Maximum force = 4.5099883e+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 2130539485 +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 -562167873 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 (16 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (302 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -39358,18 +39394,18 @@ 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 -293881377 +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 2115468702 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 (11 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (224 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 (10 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (21 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -39400,18 +39436,18 @@ 59: Maximum force = 7.4724790e+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 -690503682 +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 1073217327 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 (9 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (15 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 (15 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -39440,14 +39476,14 @@ 59: Maximum force = 4.5099883e+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 -1845507073 +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 -53117971 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 (16 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -39476,23 +39512,23 @@ 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 134151639 +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 -1174946821 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 (7 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (11 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 -606080083 +59: Setting the LD random seed to -117619397 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' -59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (8 ms) +59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (28 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]: @@ -39520,7 +39556,7 @@ 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 -50727 +59: Setting the LD random seed to -1050504 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: @@ -39539,9 +39575,9 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.006 0.003 195.0 +59: Time: 0.005 0.008 64.5 59: (ns/day) (hour/ns) -59: Performance: 89.900 0.267 +59: Performance: 31.238 0.768 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 59: log). 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) @@ -39562,12 +39598,12 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.002 0.001 190.6 +59: Time: 0.003 0.001 191.7 59: (ns/day) (hour/ns) -59: Performance: 370.616 0.065 +59: Performance: 302.494 0.079 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 (18 ms) -59: [----------] 9 tests from DensityFittingTest (114 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 (67 ms) +59: [----------] 9 tests from DensityFittingTest (684 ms total) 59: 59: [----------] 4 tests from MimicTest 59: [ RUN ] MimicTest.OneQuantumMol @@ -39608,15 +39644,15 @@ 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: 18 % 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: 0.001 0.000 188.5 +59: Time: 0.219 0.110 199.9 59: (ns/day) (hour/ns) -59: Performance: 231.854 0.104 +59: Performance: 0.788 30.462 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 -3182857 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -538050579 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -39625,7 +39661,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.OneQuantumMol (9 ms) +59: [ OK ] MimicTest.OneQuantumMol (198 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]: @@ -39664,15 +39700,15 @@ 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: 14 % 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: 0.001 0.000 187.7 +59: Time: 0.056 0.028 199.7 59: (ns/day) (hour/ns) -59: Performance: 269.233 0.089 +59: Performance: 3.084 7.781 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 -965232657 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -319860737 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -39681,7 +39717,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.AllQuantumMol (7 ms) +59: [ OK ] MimicTest.AllQuantumMol (95 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]: @@ -39720,15 +39756,12 @@ 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: you might want to increase nstlist (this has no effect on accuracy) -59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.001 0.000 188.1 +59: Time: 0.019 0.010 199.2 59: (ns/day) (hour/ns) -59: Performance: 307.369 0.078 +59: Performance: 9.063 2.648 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 1306238970 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1143086721 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -39737,7 +39770,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.TwoQuantumMol (6 ms) +59: [ OK ] MimicTest.TwoQuantumMol (20 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]: @@ -39780,11 +39813,11 @@ 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.001 0.001 192.1 +59: Time: 0.001 0.000 192.7 59: (ns/day) (hour/ns) -59: Performance: 162.579 0.148 +59: Performance: 178.604 0.134 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 -893583885 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1017139857 59: 59: Generated 2211 of the 2211 non-bonded parameter combinations 59: @@ -39801,8 +39834,8 @@ 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 (21 ms) -59: [----------] 4 tests from MimicTest (49 ms total) +59: [ OK ] MimicTest.BondCuts (34 ms) +59: [----------] 4 tests from MimicTest (349 ms total) 59: 59: [----------] 2 tests from WithIntegrator/ImdTest 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -39842,11 +39875,11 @@ 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 57153. +59: IMD: Listening for IMD connection on port 45797. 59: IMD: -imdwait not set, starting simulation. 59: starting mdrun 'Glycine' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to -29547561 +59: Setting the LD random seed to -92611073 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -39866,11 +39899,14 @@ 59: 59: Writing final coordinates. 59: +59: NOTE: 80 % 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: 0.003 0.001 189.8 +59: Time: 0.013 0.007 197.6 59: (ns/day) (hour/ns) -59: Performance: 353.090 0.068 -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (146 ms) +59: Performance: 78.340 0.306 +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (306 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]: @@ -39904,7 +39940,7 @@ 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 43017. +59: IMD: Listening for IMD connection on port 40727. 59: IMD: -imdwait not set, starting simulation. 59: 59: Steepest Descents: @@ -39920,7 +39956,7 @@ 59: Potential Energy = 1.1977064e+03 59: Maximum force = 1.7794877e+04 on atom 9 59: Norm of force = 7.8732901e+03 -59: Setting the LD random seed to 529527295 +59: Setting the LD random seed to 1942450047 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -39929,13 +39965,13 @@ 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 (142 ms) -59: [----------] 2 tests from WithIntegrator/ImdTest (289 ms total) +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (178 ms) +59: [----------] 2 tests from WithIntegrator/ImdTest (484 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 15 tests from 3 test suites ran. (802 ms total) +59: [==========] 15 tests from 3 test suites ran. (1989 ms total) 59: [ PASSED ] 15 tests. -59/81 Test #59: MdrunModulesTests .............................. Passed 0.83 sec +59/81 Test #59: MdrunModulesTests .............................. Passed 2.04 sec test 60 Start 60: MdrunIOTests @@ -39965,7 +40001,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -18925314 +60: Setting the LD random seed to -302023300 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -39982,7 +40018,7 @@ 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 (5 ms) +60: [ OK ] GromppTest.EmptyMdpFileWorks (6 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]: @@ -40009,7 +40045,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 1064266740 +60: Setting the LD random seed to -621938306 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40026,7 +40062,7 @@ 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 (4 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorks (5 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]: @@ -40059,7 +40095,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 1877561311 +60: Setting the LD random seed to -571049027 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40076,7 +40112,7 @@ 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 (4 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (26 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]: @@ -40104,7 +40140,7 @@ 60: 2 3 2 0.613 nm 0.000 nm 60: 60: There were 3 notes -60: Setting the LD random seed to -857212946 +60: Setting the LD random seed to -1610769077 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40121,7 +40157,7 @@ 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 (26 ms) +60: [ OK ] GromppTest.ValidTransformationCoord (58 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]: @@ -40146,7 +40182,7 @@ 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 -572819465 +60: 2 3 2 Setting the LD random seed to -135266458 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40161,8 +40197,8 @@ 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 (18 ms) -60: [----------] 5 tests from GromppTest (60 ms total) +60: [ OK ] GromppTest.InvalidTransformationCoord (32 ms) +60: [----------] 5 tests from GromppTest (129 ms total) 60: 60: [----------] 6 tests from MdrunTerminationTest 60: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -40191,7 +40227,7 @@ 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 -1344274849 +60: Setting the LD random seed to -1344323973 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40212,9 +40248,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.2 +60: Time: 0.006 0.003 193.9 60: (ns/day) (hour/ns) -60: Performance: 80.746 0.297 +60: Performance: 90.900 0.264 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -40253,10 +40289,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 189.3 +60: Time: 0.020 0.010 198.0 60: (ns/day) (hour/ns) -60: Performance: 224.204 0.107 -60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (66 ms) +60: Performance: 26.002 0.923 +60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (93 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 @@ -40284,8 +40320,8 @@ 60: starting mdrun 'spc2' 60: 100 steps, 0.1 ps. 60: -60: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps -60: Setting the LD random seed to 2075131901 +60: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps +60: Setting the LD random seed to -524327 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40304,9 +40340,9 @@ 60: This run will generate roughly 0 Mb of data 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 183.4 +60: Time: 0.003 0.002 189.5 60: (ns/day) (hour/ns) -60: Performance: 381.193 0.063 +60: Performance: 226.280 0.106 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -40323,7 +40359,7 @@ 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 5, 0.0 ps). +60: 102 steps, 0.1 ps (continuing from step 3, 0.0 ps). 60: Input file: 60: Run start step 0 60: Run start time 0 ps @@ -40345,10 +40381,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 196.3 +60: Time: 0.040 0.020 199.1 60: (ns/day) (hour/ns) -60: Performance: 2165.224 0.011 -60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (15 ms) +60: Performance: 425.713 0.056 +60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (100 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 @@ -40375,7 +40411,7 @@ 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 -541526042 +60: Setting the LD random seed to -321390657 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40396,9 +40432,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 189.3 +60: Time: 0.002 0.001 188.3 60: (ns/day) (hour/ns) -60: Performance: 229.311 0.105 +60: Performance: 220.431 0.109 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -40437,9 +40473,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 194.1 +60: Time: 0.002 0.001 193.0 60: (ns/day) (hour/ns) -60: Performance: 216.566 0.111 +60: Performance: 215.964 0.111 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -40480,7 +40516,7 @@ 60: Core t (s) Wall t (s) (%) 60: Time: 0.002 0.001 194.3 60: (ns/day) (hour/ns) -60: Performance: 220.520 0.109 +60: Performance: 211.840 0.113 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -40519,9 +40555,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 193.9 +60: Time: 0.003 0.001 195.0 60: (ns/day) (hour/ns) -60: Performance: 217.259 0.110 +60: Performance: 172.922 0.139 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -40538,14 +40574,14 @@ 60: starting mdrun 'spc2' 60: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 60: -60: NOTE: 23 % of the run time was spent in pair search, +60: NOTE: 55 % 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: 0.000 0.000 170.8 +60: Time: 0.072 0.036 199.6 60: (ns/day) (hour/ns) -60: Performance: 381.060 0.063 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (27 ms) +60: Performance: 2.383 10.070 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (215 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 @@ -40572,7 +40608,7 @@ 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 1601162939 +60: Setting the LD random seed to 658236855 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40593,9 +40629,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 189.3 +60: Time: 0.002 0.001 187.3 60: (ns/day) (hour/ns) -60: Performance: 205.164 0.117 +60: Performance: 198.279 0.121 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -40634,10 +40670,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 187.7 +60: Time: 0.002 0.001 188.4 60: (ns/day) (hour/ns) -60: Performance: 296.747 0.081 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (13 ms) +60: Performance: 373.211 0.064 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (29 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 @@ -40664,7 +40700,7 @@ 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 -11936917 +60: Setting the LD random seed to -19006490 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40685,9 +40721,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 188.2 +60: Time: 0.002 0.001 188.1 60: (ns/day) (hour/ns) -60: Performance: 165.979 0.145 +60: Performance: 211.923 0.113 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: @@ -40707,7 +40743,7 @@ 60: Run end step 4 60: Run end time 0.004 ps 60: -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (16 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 @@ -40734,7 +40770,7 @@ 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 -90350629 +60: Setting the LD random seed to 2129554893 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40755,9 +40791,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 189.1 +60: Time: 0.002 0.001 188.0 60: (ns/day) (hour/ns) -60: Performance: 227.965 0.105 +60: Performance: 233.347 0.103 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -40796,11 +40832,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 193.0 +60: Time: 0.002 0.001 193.8 60: (ns/day) (hour/ns) -60: Performance: 245.354 0.098 -60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (12 ms) -60: [----------] 6 tests from MdrunTerminationTest (145 ms total) +60: Performance: 228.828 0.105 +60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (23 ms) +60: [----------] 6 tests from MdrunTerminationTest (478 ms total) 60: 60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -40862,13 +40898,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.0 +60: Time: 0.003 0.002 192.3 60: (ns/day) (hour/ns) -60: Performance: 758.414 0.032 +60: Performance: 809.859 0.030 60: trr version: GMX_trn_file (single precision) 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (10 ms) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (15 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]: @@ -40927,17 +40963,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 63 % 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: 0.013 0.007 198.4 +60: Time: 0.014 0.007 198.3 60: (ns/day) (hour/ns) -60: Performance: 220.068 0.109 +60: Performance: 204.664 0.117 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (14 ms) -60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (25 ms total) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (15 ms) +60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (31 ms total) 60: 60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -41021,9 +41054,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.7 +60: Time: 0.003 0.002 189.6 60: (ns/day) (hour/ns) -60: Performance: 853.741 0.028 +60: Performance: 814.140 0.029 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41042,9 +41075,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 189.7 +60: Time: 0.003 0.002 187.4 60: (ns/day) (hour/ns) -60: Performance: 585.861 0.041 +60: Performance: 495.818 0.048 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41063,13 +41096,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 189.9 +60: Time: 0.003 0.002 188.9 60: (ns/day) (hour/ns) -60: Performance: 549.628 0.044 +60: Performance: 468.336 0.051 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: 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_full.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 (28 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 (83 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]: @@ -41151,9 +41184,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 196.5 +60: Time: 0.020 0.010 198.8 60: (ns/day) (hour/ns) -60: Performance: 740.990 0.032 +60: Performance: 146.751 0.164 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41172,9 +41205,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 196.5 +60: Time: 0.019 0.009 198.7 60: (ns/day) (hour/ns) -60: Performance: 442.957 0.054 +60: Performance: 82.218 0.292 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41193,13 +41226,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.3 +60: Time: 0.004 0.002 191.6 60: (ns/day) (hour/ns) -60: Performance: 409.324 0.059 +60: Performance: 372.571 0.064 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: 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_full.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 (31 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 (47 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]: @@ -41270,9 +41303,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.5 +60: Time: 0.020 0.010 197.8 60: (ns/day) (hour/ns) -60: Performance: 856.471 0.028 +60: Performance: 145.685 0.165 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41292,9 +41325,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 193.2 +60: Time: 0.010 0.005 196.3 60: (ns/day) (hour/ns) -60: Performance: 472.132 0.051 +60: Performance: 150.946 0.159 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41314,13 +41347,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.5 +60: Time: 0.010 0.005 196.3 60: (ns/day) (hour/ns) -60: Performance: 478.927 0.050 +60: Performance: 160.105 0.150 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: 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_full.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 (20 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 (41 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]: @@ -41391,9 +41424,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.7 +60: Time: 0.004 0.002 192.7 60: (ns/day) (hour/ns) -60: Performance: 770.749 0.031 +60: Performance: 766.338 0.031 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41413,9 +41446,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.0 +60: Time: 0.020 0.010 198.3 60: (ns/day) (hour/ns) -60: Performance: 488.759 0.049 +60: Performance: 78.463 0.306 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41435,13 +41468,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.5 +60: Time: 0.003 0.002 189.8 60: (ns/day) (hour/ns) -60: Performance: 468.470 0.051 +60: Performance: 483.399 0.050 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: 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_full.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 (30 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 (45 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]: @@ -41541,9 +41574,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 194.0 +60: Time: 0.004 0.002 192.4 60: (ns/day) (hour/ns) -60: Performance: 553.612 0.043 +60: Performance: 704.390 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41562,9 +41595,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.5 +60: Time: 0.003 0.002 189.8 60: (ns/day) (hour/ns) -60: Performance: 478.786 0.050 +60: Performance: 480.337 0.050 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41583,13 +41616,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.0 +60: Time: 0.003 0.002 189.5 60: (ns/day) (hour/ns) -60: Performance: 419.808 0.057 +60: Performance: 439.140 0.055 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: 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_full.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 (29 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 (48 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]: @@ -41689,9 +41722,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.5 +60: Time: 0.014 0.007 198.4 60: (ns/day) (hour/ns) -60: Performance: 515.488 0.047 +60: Performance: 215.157 0.112 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41710,9 +41743,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 196.1 +60: Time: 0.004 0.002 195.9 60: (ns/day) (hour/ns) -60: Performance: 310.116 0.077 +60: Performance: 371.511 0.065 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41731,13 +41764,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.5 +60: Time: 0.020 0.010 198.4 60: (ns/day) (hour/ns) -60: Performance: 347.744 0.069 +60: Performance: 76.219 0.315 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: 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_full.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 (33 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 (50 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]: @@ -41826,9 +41859,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.3 +60: Time: 0.004 0.002 193.1 60: (ns/day) (hour/ns) -60: Performance: 737.796 0.033 +60: Performance: 704.551 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41848,9 +41881,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.8 +60: Time: 0.003 0.002 191.3 60: (ns/day) (hour/ns) -60: Performance: 470.702 0.051 +60: Performance: 491.781 0.049 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41870,13 +41903,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.9 +60: Time: 0.003 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 419.484 0.057 +60: Performance: 476.547 0.050 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: 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_full.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 (27 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 (45 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]: @@ -41965,9 +41998,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 193.8 +60: Time: 0.004 0.002 189.1 60: (ns/day) (hour/ns) -60: Performance: 616.614 0.039 +60: Performance: 687.413 0.035 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -41987,9 +42020,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.3 +60: Time: 0.020 0.010 198.4 60: (ns/day) (hour/ns) -60: Performance: 422.692 0.057 +60: Performance: 77.645 0.309 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42009,13 +42042,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.2 +60: Time: 0.004 0.002 191.6 60: (ns/day) (hour/ns) -60: Performance: 487.809 0.049 +60: Performance: 424.618 0.057 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: 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_full.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 (28 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 (45 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]: @@ -42158,10 +42191,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 44 % 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: 0.010 0.005 196.0 +60: Time: 0.018 0.009 197.7 60: (ns/day) (hour/ns) -60: Performance: 298.971 0.080 +60: Performance: 161.441 0.149 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42180,9 +42216,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 192.2 +60: Time: 0.005 0.003 192.7 60: (ns/day) (hour/ns) -60: Performance: 257.053 0.093 +60: Performance: 273.960 0.088 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42201,13 +42237,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 193.2 +60: Time: 0.006 0.003 192.9 60: (ns/day) (hour/ns) -60: Performance: 243.395 0.099 +60: Performance: 257.175 0.093 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: 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_full.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 (65 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 (91 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]: @@ -42351,9 +42387,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.010 0.005 196.4 +60: Time: 0.020 0.010 197.8 60: (ns/day) (hour/ns) -60: Performance: 279.608 0.086 +60: Performance: 148.663 0.161 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42372,9 +42408,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.4 +60: Time: 0.006 0.003 192.6 60: (ns/day) (hour/ns) -60: Performance: 260.419 0.092 +60: Performance: 246.150 0.098 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42393,13 +42429,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.5 +60: Time: 0.023 0.012 198.0 60: (ns/day) (hour/ns) -60: Performance: 242.472 0.099 +60: Performance: 65.716 0.365 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: 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_full.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 (62 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 (102 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]: @@ -42532,9 +42568,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.010 0.005 196.5 +60: Time: 0.043 0.022 198.9 60: (ns/day) (hour/ns) -60: Performance: 285.279 0.084 +60: Performance: 68.123 0.352 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42554,9 +42590,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.5 +60: Time: 0.025 0.013 197.3 60: (ns/day) (hour/ns) -60: Performance: 273.684 0.088 +60: Performance: 60.639 0.396 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42576,13 +42612,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.6 +60: Time: 0.036 0.018 198.7 60: (ns/day) (hour/ns) -60: Performance: 244.398 0.098 +60: Performance: 43.039 0.558 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: 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_full.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 (90 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 (170 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]: @@ -42715,9 +42751,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.012 0.006 197.0 +60: Time: 0.031 0.016 198.6 60: (ns/day) (hour/ns) -60: Performance: 235.021 0.102 +60: Performance: 94.505 0.254 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42737,9 +42773,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 195.0 +60: Time: 0.018 0.009 198.1 60: (ns/day) (hour/ns) -60: Performance: 214.431 0.112 +60: Performance: 86.950 0.276 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42759,14 +42795,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 195.4 +60: Time: 0.016 0.008 197.5 60: (ns/day) (hour/ns) -60: Performance: 208.549 0.115 +60: Performance: 95.813 0.250 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: 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_full.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 (83 ms) -60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (533 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 (170 ms) +60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (945 ms total) 60: 60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -42880,9 +42916,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.005 195.2 +60: Time: 0.018 0.009 196.9 60: (ns/day) (hour/ns) -60: Performance: 308.879 0.078 +60: Performance: 162.785 0.147 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42901,9 +42937,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 191.8 +60: Time: 0.028 0.014 197.7 60: (ns/day) (hour/ns) -60: Performance: 312.613 0.077 +60: Performance: 54.229 0.443 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -42922,13 +42958,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 192.2 +60: Time: 0.006 0.003 190.9 60: (ns/day) (hour/ns) -60: Performance: 273.684 0.088 +60: Performance: 265.033 0.091 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: 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_full.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 (58 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 (260 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]: @@ -43040,9 +43076,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 197.9 +60: Time: 0.040 0.020 199.4 60: (ns/day) (hour/ns) -60: Performance: 261.741 0.092 +60: Performance: 72.990 0.329 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43061,9 +43097,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 196.8 +60: Time: 0.016 0.008 198.2 60: (ns/day) (hour/ns) -60: Performance: 208.562 0.115 +60: Performance: 97.387 0.246 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43082,13 +43118,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.005 182.3 +60: Time: 0.020 0.010 197.4 60: (ns/day) (hour/ns) -60: Performance: 170.750 0.141 +60: Performance: 76.536 0.314 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: 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_full.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 (67 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 (180 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]: @@ -43189,9 +43225,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.005 195.6 +60: Time: 0.055 0.028 198.5 60: (ns/day) (hour/ns) -60: Performance: 321.132 0.075 +60: Performance: 52.546 0.457 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43211,9 +43247,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 192.6 +60: Time: 0.007 0.003 193.5 60: (ns/day) (hour/ns) -60: Performance: 284.251 0.084 +60: Performance: 225.024 0.107 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43233,13 +43269,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.015 0.008 197.0 +60: Time: 0.006 0.003 192.8 60: (ns/day) (hour/ns) -60: Performance: 102.789 0.233 +60: Performance: 271.181 0.089 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: 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_full.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 (105 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 (267 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]: @@ -43340,9 +43376,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.010 0.005 196.1 +60: Time: 0.055 0.028 199.0 60: (ns/day) (hour/ns) -60: Performance: 283.428 0.085 +60: Performance: 53.113 0.452 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43362,9 +43398,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.1 +60: Time: 0.006 0.004 155.7 60: (ns/day) (hour/ns) -60: Performance: 246.690 0.097 +60: Performance: 195.404 0.123 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43384,14 +43420,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 194.1 +60: Time: 0.008 0.004 194.4 60: (ns/day) (hour/ns) -60: Performance: 221.448 0.108 +60: Performance: 192.896 0.124 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: 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_full.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 (90 ms) -60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (320 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 (214 ms) +60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (923 ms total) 60: 60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -43480,9 +43516,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 193.2 +60: Time: 0.004 0.002 192.5 60: (ns/day) (hour/ns) -60: Performance: 925.848 0.026 +60: Performance: 752.301 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43502,9 +43538,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 191.2 +60: Time: 0.003 0.002 190.5 60: (ns/day) (hour/ns) -60: Performance: 637.882 0.038 +60: Performance: 473.847 0.051 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43524,13 +43560,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.0 +60: Time: 0.003 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 487.517 0.049 +60: Performance: 460.013 0.052 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: 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_full.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 (43 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 (83 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]: @@ -43601,9 +43637,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.5 +60: Time: 0.004 0.002 193.0 60: (ns/day) (hour/ns) -60: Performance: 750.377 0.032 +60: Performance: 707.139 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43623,9 +43659,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.1 +60: Time: 0.002 0.001 189.6 60: (ns/day) (hour/ns) -60: Performance: 237.079 0.101 +60: Performance: 597.452 0.040 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43645,13 +43681,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 191.1 +60: Time: 0.002 0.001 189.8 60: (ns/day) (hour/ns) -60: Performance: 560.201 0.043 +60: Performance: 607.807 0.039 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: 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_full.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 (31 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 (47 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]: @@ -43730,9 +43766,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.8 +60: Time: 0.003 0.001 191.6 60: (ns/day) (hour/ns) -60: Performance: 837.379 0.029 +60: Performance: 1021.149 0.024 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43752,9 +43788,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 190.2 +60: Time: 0.002 0.001 190.2 60: (ns/day) (hour/ns) -60: Performance: 582.721 0.041 +60: Performance: 616.889 0.039 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43774,13 +43810,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 189.5 +60: Time: 0.002 0.001 190.3 60: (ns/day) (hour/ns) -60: Performance: 535.901 0.045 +60: Performance: 631.582 0.038 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: 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_full.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 (24 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 (41 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]: @@ -43867,9 +43903,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 197.2 +60: Time: 0.021 0.010 199.1 60: (ns/day) (hour/ns) -60: Performance: 446.485 0.054 +60: Performance: 142.320 0.169 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43889,9 +43925,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 196.6 +60: Time: 0.003 0.002 195.2 60: (ns/day) (hour/ns) -60: Performance: 347.892 0.069 +60: Performance: 479.208 0.050 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -43911,13 +43947,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 193.0 +60: Time: 0.003 0.002 192.0 60: (ns/day) (hour/ns) -60: Performance: 477.175 0.050 +60: Performance: 469.617 0.051 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: 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_full.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 (24 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 (43 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]: @@ -43987,13 +44023,10 @@ 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: 0.007 0.003 196.6 +60: Time: 0.027 0.014 199.3 60: (ns/day) (hour/ns) -60: Performance: 440.987 0.054 +60: Performance: 107.053 0.224 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44013,9 +44046,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.7 +60: Time: 0.003 0.001 196.2 60: (ns/day) (hour/ns) -60: Performance: 253.280 0.095 +60: Performance: 526.982 0.046 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44035,13 +44068,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.1 +60: Time: 0.003 0.002 193.0 60: (ns/day) (hour/ns) -60: Performance: 405.809 0.059 +60: Performance: 504.718 0.048 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: 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_full.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 (28 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 (45 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]: @@ -44112,9 +44145,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 197.1 +60: Time: 0.004 0.002 196.6 60: (ns/day) (hour/ns) -60: Performance: 565.503 0.042 +60: Performance: 698.797 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44134,9 +44167,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 196.4 +60: Time: 0.003 0.002 195.5 60: (ns/day) (hour/ns) -60: Performance: 221.674 0.108 +60: Performance: 443.137 0.054 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44156,14 +44189,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.6 +60: Time: 0.004 0.002 190.7 60: (ns/day) (hour/ns) -60: Performance: 387.581 0.062 +60: Performance: 390.691 0.061 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: 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_full.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 (25 ms) -60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (176 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 (36 ms) +60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (297 ms total) 60: 60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -44267,9 +44300,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.2 +60: Time: 0.004 0.002 191.4 60: (ns/day) (hour/ns) -60: Performance: 770.074 0.031 +60: Performance: 706.571 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44288,9 +44321,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.016 0.008 197.8 +60: Time: 0.003 0.002 189.7 60: (ns/day) (hour/ns) -60: Performance: 95.502 0.251 +60: Performance: 452.106 0.053 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44309,13 +44342,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 193.5 +60: Time: 0.003 0.002 189.4 60: (ns/day) (hour/ns) -60: Performance: 234.657 0.102 +60: Performance: 450.544 0.053 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: 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_full.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 (30 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 (75 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]: @@ -44397,9 +44430,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 194.8 +60: Time: 0.004 0.002 190.8 60: (ns/day) (hour/ns) -60: Performance: 400.220 0.060 +60: Performance: 717.767 0.033 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44418,9 +44451,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 190.3 +60: Time: 0.003 0.002 189.9 60: (ns/day) (hour/ns) -60: Performance: 558.953 0.043 +60: Performance: 462.360 0.052 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44438,14 +44471,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 56 % 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: 0.003 0.001 190.0 +60: Time: 0.043 0.022 199.1 60: (ns/day) (hour/ns) -60: Performance: 522.507 0.046 +60: Performance: 35.995 0.667 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: 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_full.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 (29 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 (111 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]: @@ -44546,13 +44582,10 @@ 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: 0.005 0.003 197.1 +60: Time: 0.005 0.002 196.5 60: (ns/day) (hour/ns) -60: Performance: 550.102 0.044 +60: Performance: 603.861 0.040 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44571,9 +44604,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 197.6 +60: Time: 0.020 0.010 198.4 60: (ns/day) (hour/ns) -60: Performance: 237.857 0.101 +60: Performance: 75.655 0.317 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44592,13 +44625,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 193.9 +60: Time: 0.029 0.014 198.9 60: (ns/day) (hour/ns) -60: Performance: 234.151 0.102 +60: Performance: 53.838 0.446 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: 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_full.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 (38 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 (77 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]: @@ -44680,9 +44713,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 195.5 +60: Time: 0.006 0.003 196.7 60: (ns/day) (hour/ns) -60: Performance: 622.031 0.039 +60: Performance: 494.231 0.049 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44701,9 +44734,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 196.1 +60: Time: 0.010 0.005 198.2 60: (ns/day) (hour/ns) -60: Performance: 392.431 0.061 +60: Performance: 151.718 0.158 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44722,14 +44755,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.003 194.9 +60: Time: 0.003 0.002 193.3 60: (ns/day) (hour/ns) -60: Performance: 222.612 0.108 +60: Performance: 456.600 0.053 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: 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_full.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 (33 ms) -60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (133 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 (66 ms) +60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (331 ms total) 60: 60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -44834,9 +44867,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.4 +60: Time: 0.004 0.002 191.8 60: (ns/day) (hour/ns) -60: Performance: 801.952 0.030 +60: Performance: 787.800 0.030 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44856,9 +44889,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.019 0.010 197.8 +60: Time: 0.003 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 79.978 0.300 +60: Performance: 476.966 0.050 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44878,13 +44911,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 196.4 +60: Time: 0.004 0.002 189.6 60: (ns/day) (hour/ns) -60: Performance: 136.139 0.176 +60: Performance: 391.066 0.061 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: 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_full.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 (41 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 (123 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]: @@ -44971,9 +45004,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.7 +60: Time: 0.005 0.002 192.9 60: (ns/day) (hour/ns) -60: Performance: 459.403 0.052 +60: Performance: 592.308 0.041 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -44993,9 +45026,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 189.8 +60: Time: 0.003 0.002 188.2 60: (ns/day) (hour/ns) -60: Performance: 522.340 0.046 +60: Performance: 472.885 0.051 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45015,13 +45048,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 193.0 +60: Time: 0.003 0.002 182.9 60: (ns/day) (hour/ns) -60: Performance: 288.245 0.083 +60: Performance: 429.256 0.056 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: 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_full.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 (40 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 (105 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]: @@ -45108,9 +45141,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 194.1 +60: Time: 0.027 0.013 198.6 60: (ns/day) (hour/ns) -60: Performance: 533.062 0.045 +60: Performance: 108.950 0.220 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45130,9 +45163,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.1 +60: Time: 0.003 0.001 190.2 60: (ns/day) (hour/ns) -60: Performance: 409.941 0.059 +60: Performance: 544.944 0.044 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45152,13 +45185,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 195.5 +60: Time: 0.003 0.002 190.7 60: (ns/day) (hour/ns) -60: Performance: 178.829 0.134 +60: Performance: 490.155 0.049 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: 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_full.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 (42 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 (75 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]: @@ -45251,7 +45284,7 @@ 60: Core t (s) Wall t (s) (%) 60: Time: 0.004 0.002 192.2 60: (ns/day) (hour/ns) -60: Performance: 672.480 0.036 +60: Performance: 753.866 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45271,9 +45304,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.8 +60: Time: 0.003 0.002 190.0 60: (ns/day) (hour/ns) -60: Performance: 449.923 0.053 +60: Performance: 502.851 0.048 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45293,13 +45326,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 192.6 +60: Time: 0.004 0.002 191.4 60: (ns/day) (hour/ns) -60: Performance: 292.983 0.082 +60: Performance: 360.306 0.067 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: 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_full.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 (29 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 (37 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]: @@ -45370,9 +45403,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.012 0.006 197.2 +60: Time: 0.004 0.002 191.9 60: (ns/day) (hour/ns) -60: Performance: 234.466 0.102 +60: Performance: 775.112 0.031 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45392,9 +45425,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.5 +60: Time: 0.003 0.001 190.0 60: (ns/day) (hour/ns) -60: Performance: 508.575 0.047 +60: Performance: 586.283 0.041 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45414,13 +45447,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.4 +60: Time: 0.003 0.002 189.8 60: (ns/day) (hour/ns) -60: Performance: 482.112 0.050 +60: Performance: 477.664 0.050 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: 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_full.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 (31 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 (41 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]: @@ -45491,9 +45524,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.8 +60: Time: 0.004 0.002 192.7 60: (ns/day) (hour/ns) -60: Performance: 785.890 0.031 +60: Performance: 757.574 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45513,9 +45546,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.4 +60: Time: 0.003 0.001 190.8 60: (ns/day) (hour/ns) -60: Performance: 409.067 0.059 +60: Performance: 526.387 0.046 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45534,17 +45567,14 @@ 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: 0.003 0.002 191.1 +60: Time: 0.003 0.002 189.8 60: (ns/day) (hour/ns) -60: Performance: 452.922 0.053 +60: Performance: 507.704 0.047 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: 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_full.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 (24 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 (35 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]: @@ -45643,9 +45673,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.0 +60: Time: 0.004 0.002 191.3 60: (ns/day) (hour/ns) -60: Performance: 783.292 0.031 +60: Performance: 782.994 0.031 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45665,9 +45695,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.6 +60: Time: 0.003 0.001 188.6 60: (ns/day) (hour/ns) -60: Performance: 377.793 0.064 +60: Performance: 540.698 0.044 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45687,13 +45717,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.9 +60: Time: 0.003 0.002 190.8 60: (ns/day) (hour/ns) -60: Performance: 462.820 0.052 +60: Performance: 476.617 0.050 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: 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_full.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 (23 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 (35 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]: @@ -45771,13 +45801,10 @@ 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: 0.005 0.003 192.6 +60: Time: 0.004 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 557.823 0.043 +60: Performance: 764.816 0.031 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45797,9 +45824,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.4 +60: Time: 0.003 0.001 188.5 60: (ns/day) (hour/ns) -60: Performance: 426.339 0.056 +60: Performance: 527.920 0.045 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45819,13 +45846,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.1 +60: Time: 0.004 0.002 191.5 60: (ns/day) (hour/ns) -60: Performance: 472.338 0.051 +60: Performance: 424.507 0.057 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: 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_full.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 (23 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 (36 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]: @@ -45904,9 +45931,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.8 +60: Time: 0.011 0.006 191.7 60: (ns/day) (hour/ns) -60: Performance: 809.114 0.030 +60: Performance: 265.806 0.090 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45925,13 +45952,10 @@ 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: 0.004 0.002 192.4 +60: Time: 0.003 0.002 189.9 60: (ns/day) (hour/ns) -60: Performance: 361.424 0.066 +60: Performance: 459.300 0.052 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -45951,13 +45975,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 189.6 +60: Time: 0.003 0.002 189.0 60: (ns/day) (hour/ns) -60: Performance: 593.754 0.040 +60: Performance: 507.546 0.047 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: 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_full.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 (22 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 (47 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]: @@ -46059,13 +46083,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 19 % 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: 0.005 0.003 196.6 +60: Time: 0.014 0.007 198.3 60: (ns/day) (hour/ns) -60: Performance: 527.493 0.045 +60: Performance: 201.623 0.119 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46085,9 +46106,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 195.2 +60: Time: 0.009 0.004 197.0 60: (ns/day) (hour/ns) -60: Performance: 415.635 0.058 +60: Performance: 174.104 0.138 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46107,13 +46128,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.7 +60: Time: 0.004 0.002 192.4 60: (ns/day) (hour/ns) -60: Performance: 441.518 0.054 +60: Performance: 363.640 0.066 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: 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_full.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 (24 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 (52 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]: @@ -46200,9 +46221,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.004 197.4 +60: Time: 0.005 0.002 195.9 60: (ns/day) (hour/ns) -60: Performance: 327.604 0.073 +60: Performance: 621.403 0.039 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46222,9 +46243,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.6 +60: Time: 0.019 0.009 198.4 60: (ns/day) (hour/ns) -60: Performance: 376.659 0.064 +60: Performance: 83.235 0.288 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46244,13 +46265,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.8 +60: Time: 0.012 0.006 196.6 60: (ns/day) (hour/ns) -60: Performance: 383.479 0.063 +60: Performance: 124.205 0.193 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: 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_full.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 (25 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 (43 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]: @@ -46337,9 +46358,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.2 +60: Time: 0.007 0.004 195.8 60: (ns/day) (hour/ns) -60: Performance: 479.573 0.050 +60: Performance: 390.084 0.062 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46358,13 +46379,10 @@ 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: 0.005 0.003 192.9 +60: Time: 0.004 0.002 195.3 60: (ns/day) (hour/ns) -60: Performance: 283.534 0.085 +60: Performance: 381.952 0.063 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46384,13 +46402,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.6 +60: Time: 0.005 0.003 173.5 60: (ns/day) (hour/ns) -60: Performance: 240.665 0.100 +60: Performance: 295.586 0.081 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: 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_full.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 (29 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 (38 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]: @@ -46480,13 +46498,10 @@ 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: 0.006 0.003 197.0 +60: Time: 0.022 0.011 198.9 60: (ns/day) (hour/ns) -60: Performance: 460.915 0.052 +60: Performance: 133.664 0.180 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46506,9 +46521,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 194.8 +60: Time: 0.004 0.002 194.9 60: (ns/day) (hour/ns) -60: Performance: 335.717 0.071 +60: Performance: 391.912 0.061 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46528,13 +46543,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.4 +60: Time: 0.004 0.002 192.1 60: (ns/day) (hour/ns) -60: Performance: 336.167 0.071 +60: Performance: 368.613 0.065 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: 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_full.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 (26 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 (45 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]: @@ -46605,9 +46620,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 196.4 +60: Time: 0.007 0.004 195.5 60: (ns/day) (hour/ns) -60: Performance: 667.887 0.036 +60: Performance: 386.220 0.062 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46627,9 +46642,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.4 +60: Time: 0.004 0.002 194.8 60: (ns/day) (hour/ns) -60: Performance: 355.476 0.068 +60: Performance: 358.327 0.067 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46649,13 +46664,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.8 +60: Time: 0.019 0.010 197.5 60: (ns/day) (hour/ns) -60: Performance: 368.655 0.065 +60: Performance: 80.188 0.299 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: 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_full.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 (23 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 (42 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]: @@ -46726,9 +46741,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 196.7 +60: Time: 0.005 0.003 196.0 60: (ns/day) (hour/ns) -60: Performance: 591.739 0.041 +60: Performance: 584.718 0.041 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46748,9 +46763,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.7 +60: Time: 0.021 0.011 198.5 60: (ns/day) (hour/ns) -60: Performance: 249.178 0.096 +60: Performance: 72.710 0.330 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46770,13 +46785,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.6 +60: Time: 0.004 0.002 190.5 60: (ns/day) (hour/ns) -60: Performance: 357.816 0.067 +60: Performance: 344.293 0.070 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: 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_full.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 (26 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 (47 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 60: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (0 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/16 @@ -46851,9 +46866,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.014 0.007 198.6 +60: Time: 0.022 0.011 199.0 60: (ns/day) (hour/ns) -60: Performance: 201.537 0.119 +60: Performance: 132.657 0.181 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46873,9 +46888,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.6 +60: Time: 0.004 0.002 195.0 60: (ns/day) (hour/ns) -60: Performance: 365.474 0.066 +60: Performance: 361.544 0.066 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46895,14 +46910,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 193.1 +60: Time: 0.005 0.003 192.9 60: (ns/day) (hour/ns) -60: Performance: 298.726 0.080 +60: Performance: 304.727 0.079 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: 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_full.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 (30 ms) -60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (466 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 (47 ms) +60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (856 ms total) 60: 60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 60: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -46975,9 +46990,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.003 196.2 +60: Time: 0.023 0.012 198.6 60: (ns/day) (hour/ns) -60: Performance: 434.978 0.055 +60: Performance: 124.301 0.193 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -46997,9 +47012,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 194.3 +60: Time: 0.022 0.011 198.6 60: (ns/day) (hour/ns) -60: Performance: 326.966 0.073 +60: Performance: 71.352 0.336 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47019,14 +47034,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.022 0.011 197.9 +60: Time: 0.006 0.003 193.0 60: (ns/day) (hour/ns) -60: Performance: 69.573 0.345 +60: Performance: 264.367 0.091 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: 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_full.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 (36 ms) -60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (36 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 (81 ms) +60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (81 ms total) 60: 60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -47126,9 +47141,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 190.9 +60: Time: 0.005 0.002 191.2 60: (ns/day) (hour/ns) -60: Performance: 586.723 0.041 +60: Performance: 591.171 0.041 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47147,9 +47162,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.1 +60: Time: 0.004 0.002 188.0 60: (ns/day) (hour/ns) -60: Performance: 397.355 0.060 +60: Performance: 365.433 0.066 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47168,13 +47183,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.3 +60: Time: 0.004 0.002 189.9 60: (ns/day) (hour/ns) -60: Performance: 350.773 0.068 +60: Performance: 371.257 0.065 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: 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_full.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 (40 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 (95 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]: @@ -47271,10 +47286,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 80 % 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: 0.008 0.004 196.6 +60: Time: 0.030 0.015 199.1 60: (ns/day) (hour/ns) -60: Performance: 381.579 0.063 +60: Performance: 96.222 0.249 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47293,9 +47311,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.007 197.8 +60: Time: 0.005 0.002 194.5 60: (ns/day) (hour/ns) -60: Performance: 115.697 0.207 +60: Performance: 319.035 0.075 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47314,18 +47332,18 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 192.9 +60: Time: 0.005 0.003 191.5 60: (ns/day) (hour/ns) -60: Performance: 308.328 0.078 +60: Performance: 296.904 0.081 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: 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_full.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 (36 ms) -60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (77 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 (108 ms) +60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (204 ms total) 60: 60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -60: Setting the AWH bias MC random seed to -135090849 +60: Setting the AWH bias MC random seed to -4194535 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 @@ -47356,7 +47374,7 @@ 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 2145071102 +60: Setting the AWH bias MC random seed to 402554794 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 @@ -47438,9 +47456,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 193.4 +60: Time: 1.443 0.722 200.0 60: (ns/day) (hour/ns) -60: Performance: 260.689 0.092 +60: Performance: 2.036 11.790 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47460,9 +47478,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 192.7 +60: Time: 0.011 0.006 194.4 60: (ns/day) (hour/ns) -60: Performance: 195.803 0.123 +60: Performance: 136.825 0.175 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47482,15 +47500,15 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 192.4 +60: Time: 0.009 0.005 193.9 60: (ns/day) (hour/ns) -60: Performance: 218.716 0.110 +60: Performance: 167.850 0.143 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: 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_full.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 (87 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 (876 ms) 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -60: Setting the AWH bias MC random seed to -151016773 +60: Setting the AWH bias MC random seed to -757203356 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 @@ -47521,7 +47539,7 @@ 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 -75500744 +60: Setting the AWH bias MC random seed to 1526537825 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 @@ -47603,9 +47621,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.020 0.010 196.9 +60: Time: 0.096 0.048 198.8 60: (ns/day) (hour/ns) -60: Performance: 146.635 0.164 +60: Performance: 30.526 0.786 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47625,9 +47643,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 180.7 +60: Time: 0.007 0.008 88.6 60: (ns/day) (hour/ns) -60: Performance: 178.722 0.134 +60: Performance: 99.978 0.240 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47647,14 +47665,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 190.9 +60: Time: 0.047 0.024 198.2 60: (ns/day) (hour/ns) -60: Performance: 216.079 0.111 +60: Performance: 32.841 0.731 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: 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_full.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 (86 ms) -60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (173 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 (264 ms) +60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (1140 ms total) 60: 60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 60: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -47749,9 +47767,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.018 0.009 198.5 +60: Time: 0.057 0.029 199.5 60: (ns/day) (hour/ns) -60: Performance: 159.230 0.151 +60: Performance: 51.209 0.469 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47770,13 +47788,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 38 % 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: 0.018 0.009 198.2 +60: Time: 0.050 0.025 199.2 60: (ns/day) (hour/ns) -60: Performance: 84.679 0.283 +60: Performance: 31.075 0.772 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -47796,14 +47811,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.010 0.005 193.0 +60: Time: 0.024 0.012 196.8 60: (ns/day) (hour/ns) -60: Performance: 154.055 0.156 +60: Performance: 62.708 0.383 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: 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_full.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 (95 ms) -60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (95 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 (222 ms) +60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (222 ms total) 60: 60: [----------] 3 tests from Checking/InitialConstraintsTest 60: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -47835,7 +47850,7 @@ 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 -180358210 +60: Setting the LD random seed to 1610088446 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -47860,11 +47875,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 186.9 +60: Time: 0.002 0.001 185.8 60: (ns/day) (hour/ns) -60: Performance: 156.708 0.153 +60: Performance: 130.215 0.184 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 (10 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (66 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/1 60: Number of degrees of freedom in T-Coupling group rest is 11.00 60: @@ -47894,7 +47909,7 @@ 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 -1279278305 +60: Setting the LD random seed to -371210823 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -47919,11 +47934,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 194.4 +60: Time: 0.032 0.016 199.1 60: (ns/day) (hour/ns) -60: Performance: 120.235 0.200 +60: Performance: 10.865 2.209 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 (8 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (55 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]: @@ -47958,7 +47973,7 @@ 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 -1619132973 +60: Setting the LD random seed to 1878916853 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -47983,17 +47998,17 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.002 109.7 +60: Time: 0.003 0.001 186.4 60: (ns/day) (hour/ns) -60: Performance: 81.877 0.293 +60: Performance: 120.515 0.199 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 (13 ms) -60: [----------] 3 tests from Checking/InitialConstraintsTest (33 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (57 ms) +60: [----------] 3 tests from Checking/InitialConstraintsTest (178 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 66 tests from 13 test suites ran. (3883 ms total) +60: [==========] 66 tests from 13 test suites ran. (7837 ms total) 60: [ PASSED ] 66 tests. -60/81 Test #60: MdrunIOTests ................................... Passed 3.91 sec +60/81 Test #60: MdrunIOTests ................................... Passed 7.87 sec test 61 Start 61: MdrunTestsOneRank @@ -48044,7 +48059,7 @@ 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 -9699588 +61: Setting the LD random seed to -870404 61: 61: Generated 330891 of the 330891 non-bonded parameter combinations 61: @@ -48090,9 +48105,9 @@ 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.450 0.225 199.8 +61: Time: 1.019 0.510 199.9 61: (ns/day) (hour/ns) -61: Performance: 5.760 4.167 +61: Performance: 2.543 9.437 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -48117,15 +48132,15 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 25 % of the run time was spent in pair search, +61: NOTE: 26 % 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: 0.271 0.136 199.8 +61: Time: 0.762 0.381 199.9 61: (ns/day) (hour/ns) -61: Performance: 9.544 2.515 -61: [ OK ] CompelTest.SwapCanRun (1059 ms) -61: [----------] 1 test from CompelTest (1059 ms total) +61: Performance: 3.399 7.060 +61: [ OK ] CompelTest.SwapCanRun (2025 ms) +61: [----------] 1 test from CompelTest (2025 ms total) 61: 61: [----------] 6 tests from BondedInteractionsTest 61: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -48168,21 +48183,21 @@ 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: 20 % of the run time was spent in pair search, +61: NOTE: 12 % 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 0.000 187.7 +61: Time: 0.001 0.000 190.9 61: (ns/day) (hour/ns) -61: Performance: 290.608 0.083 -61: Setting the LD random seed to -1150323229 +61: Performance: 187.281 0.128 +61: Setting the LD random seed to 1608514861 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 (8 ms) +61: [ OK ] BondedInteractionsTest.NormalBondWorks (21 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]: @@ -48223,21 +48238,21 @@ 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: 19 % 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: 0.001 0.000 187.4 +61: Time: 0.001 0.000 187.0 61: (ns/day) (hour/ns) -61: Performance: 275.162 0.087 -61: Setting the LD random seed to -410059813 +61: Performance: 235.930 0.102 +61: Setting the LD random seed to -37321025 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 (12 ms) +61: [ OK ] BondedInteractionsTest.TabulatedBondWorks (39 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]: @@ -48282,17 +48297,17 @@ 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.000 0.000 188.4 +61: Time: 0.001 0.000 187.0 61: (ns/day) (hour/ns) -61: Performance: 345.790 0.069 -61: Setting the LD random seed to -1084305 +61: Performance: 222.188 0.108 +61: Setting the LD random seed to 1804337151 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 (6 ms) +61: [ OK ] BondedInteractionsTest.NormalAngleWorks (35 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]: @@ -48333,21 +48348,21 @@ 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: 17 % 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: 0.001 0.000 187.3 +61: Time: 0.001 0.000 188.8 61: (ns/day) (hour/ns) -61: Performance: 277.692 0.086 -61: Setting the LD random seed to -335675921 +61: Performance: 206.607 0.116 +61: Setting the LD random seed to -402915354 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 (7 ms) +61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (32 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]: @@ -48388,21 +48403,21 @@ 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: 17 % of the run time was spent in pair search, +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: 0.000 0.000 187.5 +61: Time: 0.001 0.000 186.4 61: (ns/day) (hour/ns) -61: Performance: 328.250 0.073 -61: Setting the LD random seed to -671678490 +61: Performance: 270.439 0.089 +61: Setting the LD random seed to -289415271 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 (6 ms) +61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (20 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]: @@ -48443,22 +48458,22 @@ 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: 16 % 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: 0.001 0.000 189.6 +61: Time: 0.001 0.000 187.4 61: (ns/day) (hour/ns) -61: Performance: 232.598 0.103 -61: Setting the LD random seed to -1283461411 +61: Performance: 241.914 0.099 +61: Setting the LD random seed to -31041 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 (10 ms) -61: [----------] 6 tests from BondedInteractionsTest (53 ms total) +61: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (27 ms) +61: [----------] 6 tests from BondedInteractionsTest (177 ms total) 61: 61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -48492,7 +48507,7 @@ 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 -279398020 +61: Setting the LD random seed to 763280891 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -48512,10 +48527,14 @@ 61: 61: Writing final coordinates. 61: +61: NOTE: 16 % of the run time was spent in domain decomposition, +61: 0 % 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: 0.008 0.004 193.2 +61: Time: 0.175 0.088 199.7 61: (ns/day) (hour/ns) -61: Performance: 105.597 0.227 +61: Performance: 4.923 4.875 61: Generating 1-4 interactions: fudge = 0.5 61: 61: NOTE 1 [file ala.top, line 256]: @@ -48546,7 +48565,7 @@ 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 -671696929 +61: Setting the LD random seed to 1072463790 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -48567,9 +48586,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.007 0.004 192.0 +61: Time: 0.015 0.008 196.4 61: (ns/day) (hour/ns) -61: Performance: 121.444 0.198 +61: Performance: 57.434 0.418 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: 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: Reading energy frame 0 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) @@ -48577,7 +48596,7 @@ 61: 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: 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: Reading energy frame 0 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 (464 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 (753 ms) 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 61: Generating 1-4 interactions: fudge = 0.5 61: @@ -48609,7 +48628,7 @@ 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 -1247420642 +61: Setting the LD random seed to -675337345 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -48630,9 +48649,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.007 0.004 194.1 +61: Time: 0.056 0.028 198.9 61: (ns/day) (hour/ns) -61: Performance: 117.880 0.204 +61: Performance: 15.339 1.565 61: Generating 1-4 interactions: fudge = 0.5 61: 61: NOTE 1 [file ala.top, line 256]: @@ -48665,7 +48684,7 @@ 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 -1082661965 +61: Setting the LD random seed to 1541924094 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -48686,17 +48705,17 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.006 0.003 193.0 +61: Time: 0.028 0.014 197.9 61: (ns/day) (hour/ns) -61: Performance: 135.280 0.177 +61: Performance: 31.076 0.772 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (60 ms) -61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (524 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 (227 ms) +61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (981 ms total) 61: 61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -48721,7 +48740,7 @@ 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 699899895 +61: Setting the LD random seed to 1744551721 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -48736,9 +48755,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.002 188.7 +61: Time: 0.004 0.002 189.0 61: (ns/day) (hour/ns) -61: Performance: 235.837 0.102 +61: Performance: 217.991 0.110 61: Generating 1-4 interactions: fudge = 0.5 61: Pull group 1 'FirstWaterMolecule' has 3 atoms 61: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -48762,7 +48781,7 @@ 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 -536938563 +61: Setting the LD random seed to -42467329 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -48777,17 +48796,17 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.002 190.0 +61: Time: 0.026 0.013 197.8 61: (ns/day) (hour/ns) -61: Performance: 236.330 0.102 +61: Performance: 33.059 0.726 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (22 ms) -61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (22 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 (85 ms) +61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (85 ms total) 61: 61: [----------] 8 tests from FreezeWorks/FreezeGroupTest 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -48865,12 +48884,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 191.2 +61: Time: 0.005 0.002 190.7 61: (ns/day) (hour/ns) -61: Performance: 389.339 0.062 +61: Performance: 328.415 0.073 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (26 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (63 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]: @@ -48946,12 +48965,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.005 0.003 167.3 +61: Time: 0.004 0.002 188.8 61: (ns/day) (hour/ns) -61: Performance: 284.996 0.084 +61: Performance: 326.770 0.073 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (25 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (60 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]: @@ -49027,12 +49046,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 191.4 +61: Time: 0.005 0.003 192.1 61: (ns/day) (hour/ns) -61: Performance: 354.587 0.068 +61: Performance: 302.046 0.079 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (26 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (63 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. @@ -49108,12 +49127,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 192.7 +61: Time: 0.005 0.003 192.3 61: (ns/day) (hour/ns) -61: Performance: 374.927 0.064 +61: Performance: 309.087 0.078 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (24 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (80 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]: @@ -49185,12 +49204,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 191.7 +61: Time: 0.061 0.030 199.1 61: (ns/day) (hour/ns) -61: Performance: 349.833 0.069 +61: Performance: 25.500 0.941 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (28 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (104 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]: @@ -49262,12 +49281,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 191.4 +61: Time: 0.044 0.022 198.7 61: (ns/day) (hour/ns) -61: Performance: 400.232 0.060 +61: Performance: 34.859 0.688 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (27 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (88 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]: @@ -49339,13 +49358,13 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 191.3 +61: Time: 0.004 0.002 190.3 61: (ns/day) (hour/ns) -61: Performance: 368.447 0.065 +61: Performance: 340.093 0.071 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (28 ms) -61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (188 ms total) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (78 ms) +61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (539 ms total) 61: 61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -49387,7 +49406,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -541139121 +61: Setting gen_seed to 1064927231 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -49396,11 +49415,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.001 190.0 +61: Time: 0.003 0.002 188.2 61: (ns/day) (hour/ns) -61: Performance: 1117.523 0.021 +61: Performance: 888.327 0.027 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (21 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (32 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]: @@ -49440,7 +49459,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -349342029 +61: Setting gen_seed to 1719328245 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -49448,12 +49467,15 @@ 61: 61: Writing final coordinates. 61: +61: NOTE: 92 % 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: 0.003 0.001 189.7 +61: Time: 0.044 0.022 199.1 61: (ns/day) (hour/ns) -61: Performance: 1105.965 0.022 +61: Performance: 70.449 0.341 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (8 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (39 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]: @@ -49493,7 +49515,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to 2113908479 +61: Setting gen_seed to -67423498 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -49502,11 +49524,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.001 190.7 +61: Time: 0.004 0.002 191.1 61: (ns/day) (hour/ns) -61: Performance: 1119.441 0.021 +61: Performance: 840.916 0.029 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (8 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]: @@ -49546,7 +49568,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -363626500 +61: Setting gen_seed to -209723549 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -49555,19 +49577,19 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.001 190.7 +61: Time: 0.003 0.002 189.6 61: (ns/day) (hour/ns) -61: Performance: 1041.178 0.023 +61: Performance: 879.464 0.027 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (10 ms) -61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (49 ms total) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (32 ms) +61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (140 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 22 tests from 6 test suites ran. (2595 ms total) +61: [==========] 22 tests from 6 test suites ran. (4953 ms total) 61: [ PASSED ] 21 tests. 61: [ SKIPPED ] 1 test, listed below: 61: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -61/81 Test #61: MdrunTestsOneRank .............................. Passed 2.63 sec +61/81 Test #61: MdrunTestsOneRank .............................. Passed 5.03 sec test 62 Start 62: MdrunTestsTwoRanks @@ -49618,7 +49640,7 @@ 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 364703441 +62: Setting the LD random seed to 929032671 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -49663,19 +49685,22 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 21.0%. -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: 3.5%. +62: Average load imbalance: 0.4%. +62: The balanceable part of the MD step is 32%, 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: 28 % of the run time was spent in pair search, +62: NOTE: 19 % 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: 10 % 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: 0.720 0.180 399.7 +62: Time: 3.523 0.881 399.9 62: (ns/day) (hour/ns) -62: Performance: 7.197 3.335 +62: Performance: 1.471 16.314 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). 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) @@ -49700,15 +49725,15 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 16 % of the run time was spent in pair search, +62: NOTE: 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: 0.470 0.118 399.4 +62: Time: 2.761 0.706 390.8 62: (ns/day) (hour/ns) -62: Performance: 11.013 2.179 -62: [ OK ] CompelTest.SwapCanRun (1106 ms) -62: [----------] 1 test from CompelTest (1106 ms total) +62: Performance: 1.834 13.083 +62: [ OK ] CompelTest.SwapCanRun (2984 ms) +62: [----------] 1 test from CompelTest (2984 ms total) 62: 62: [----------] 6 tests from BondedInteractionsTest 62: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -49751,22 +49776,22 @@ 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: 25 % of the run time was spent in domain decomposition, -62: 11 % of the run time was spent in pair search, +62: NOTE: 21 % 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: 0.002 0.000 381.4 +62: Time: 0.002 0.000 375.3 62: (ns/day) (hour/ns) -62: Performance: 178.913 0.134 -62: Setting the LD random seed to -893455449 +62: Performance: 177.424 0.135 +62: Setting the LD random seed to -254375434 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 (36 ms) +62: [ OK ] BondedInteractionsTest.NormalBondWorks (77 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]: @@ -49807,22 +49832,25 @@ 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: 22 % of the run time was spent in domain decomposition, -62: 13 % of the run time was spent in pair search, +62: NOTE: 67 % of the run time was spent in domain decomposition, +62: 0 % 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: 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: 0.002 0.000 379.8 +62: Time: 0.399 0.102 391.9 62: (ns/day) (hour/ns) -62: Performance: 184.515 0.130 -62: Setting the LD random seed to -80299203 +62: Performance: 0.848 28.317 +62: Setting the LD random seed to -305160457 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 (39 ms) +62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (238 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]: @@ -49863,22 +49891,22 @@ 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: 20 % of the run time was spent in domain decomposition, -62: 11 % of the run time was spent in pair search, +62: NOTE: 73 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.002 0.000 379.0 +62: Time: 0.384 0.096 399.8 62: (ns/day) (hour/ns) -62: Performance: 191.436 0.125 -62: Setting the LD random seed to -16845571 +62: Performance: 0.900 26.656 +62: Setting the LD random seed to -43043 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 (25 ms) +62: [ OK ] BondedInteractionsTest.NormalAngleWorks (239 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]: @@ -49919,22 +49947,22 @@ 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: 21 % of the run time was spent in domain decomposition, +62: NOTE: 26 % 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: 0.002 0.000 378.1 +62: Time: 0.002 0.001 375.0 62: (ns/day) (hour/ns) -62: Performance: 187.426 0.128 -62: Setting the LD random seed to -1979847269 +62: Performance: 171.099 0.140 +62: Setting the LD random seed to 2071420923 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 (20 ms) +62: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (87 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]: @@ -49975,22 +50003,22 @@ 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: 17 % of the run time was spent in domain decomposition, -62: 8 % of the run time was spent in pair search, +62: NOTE: 67 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.003 0.001 380.8 +62: Time: 0.385 0.096 399.9 62: (ns/day) (hour/ns) -62: Performance: 118.022 0.203 -62: Setting the LD random seed to 1337163735 +62: Performance: 0.897 26.746 +62: Setting the LD random seed to -27283479 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 (75 ms) +62: [ OK ] BondedInteractionsTest.NormalDihedralWorks (219 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]: @@ -50032,22 +50060,22 @@ 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: 62: NOTE: 15 % of the run time was spent in domain decomposition, -62: 9 % of the run time was spent in pair search, +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: 0.003 0.001 379.4 +62: Time: 0.002 0.001 382.1 62: (ns/day) (hour/ns) -62: Performance: 129.772 0.185 -62: Setting the LD random seed to -27263070 +62: Performance: 172.607 0.139 +62: Setting the LD random seed to -459347 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 (24 ms) -62: [----------] 6 tests from BondedInteractionsTest (222 ms total) +62: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (103 ms) +62: [----------] 6 tests from BondedInteractionsTest (968 ms total) 62: 62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -50081,7 +50109,7 @@ 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 1600908237 +62: Setting the LD random seed to -1631748337 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -50101,13 +50129,17 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 8 % of the run time was spent communicating energies, +62: NOTE: 75 % of the run time was spent in domain decomposition, +62: 0 % 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: 10 % 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: 0.028 0.008 357.7 +62: Time: 0.193 0.048 398.6 62: (ns/day) (hour/ns) -62: Performance: 55.178 0.435 +62: Performance: 8.923 2.690 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 1 [file ala.top, line 256]: @@ -50138,7 +50170,7 @@ 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 -406364164 +62: Setting the LD random seed to 2145385305 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -50158,13 +50190,14 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 23 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options +62: NOTE: 96 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.014 0.004 383.6 +62: Time: 0.316 0.079 399.3 62: (ns/day) (hour/ns) -62: Performance: 118.676 0.202 +62: Performance: 5.459 4.397 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: 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: Reading energy frame 0 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) @@ -50172,7 +50205,7 @@ 62: 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: 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: Reading energy frame 0 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 (589 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 (1401 ms) 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 62: Generating 1-4 interactions: fudge = 0.5 62: @@ -50204,7 +50237,7 @@ 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 -272665358 +62: Setting the LD random seed to -604029218 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -50224,13 +50257,17 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 14 % of the run time was spent communicating energies, +62: NOTE: 22 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.017 0.004 387.7 +62: Time: 1.536 0.384 399.8 62: (ns/day) (hour/ns) -62: Performance: 101.076 0.237 +62: Performance: 1.124 21.345 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 1 [file ala.top, line 256]: @@ -50263,7 +50300,7 @@ 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 -540026375 +62: Setting the LD random seed to -287670305 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -50283,25 +50320,25 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 49 % of the run time was spent in domain decomposition, -62: 3 % of the run time was spent in pair search, +62: NOTE: 33 % of the run time was spent in domain decomposition, +62: 0 % 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: 10 % of the run time was spent communicating energies, +62: NOTE: 45 % 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: 0.027 0.007 392.0 +62: Time: 0.216 0.056 385.7 62: (ns/day) (hour/ns) -62: Performance: 61.638 0.389 +62: Performance: 7.715 3.111 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (120 ms) -62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (710 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 (1151 ms) +62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (2553 ms total) 62: 62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -50326,7 +50363,7 @@ 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 -1113588321 +62: Setting the LD random seed to -269619218 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -50340,17 +50377,14 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 15 % of the run time was spent in domain decomposition, -62: 8 % of the run time was spent in pair search, +62: NOTE: 40 % of the run time was spent in domain decomposition, +62: 0 % 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: 1.259 0.315 399.8 +62: Time: 0.280 0.070 399.3 62: (ns/day) (hour/ns) -62: Performance: 1.372 17.493 +62: Performance: 6.161 3.896 62: Generating 1-4 interactions: fudge = 0.5 62: Pull group 1 'FirstWaterMolecule' has 3 atoms 62: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -50374,7 +50408,7 @@ 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 -10197325 +62: Setting the LD random seed to -1552632977 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -50392,17 +50426,17 @@ 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.002 376.5 +62: Time: 0.009 0.002 378.3 62: (ns/day) (hour/ns) -62: Performance: 226.521 0.106 +62: Performance: 187.164 0.128 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (539 ms) -62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (539 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 (372 ms) +62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (373 ms total) 62: 62: [----------] 8 tests from FreezeWorks/FreezeGroupTest 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -50482,27 +50516,22 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 14.8%. -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: 7.5%. +62: Average load imbalance: 11.0%. +62: The balanceable part of the MD step is 2%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.2%. 62: -62: NOTE: 7.5 % 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: NOTE: 91 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.010 0.003 380.4 +62: Time: 0.107 0.027 397.9 62: (ns/day) (hour/ns) -62: Performance: 310.751 0.077 +62: Performance: 28.967 0.829 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (92 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (264 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]: @@ -50580,27 +50609,31 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 15.4%. -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: 7.9%. +62: Average load imbalance: 15.2%. +62: The balanceable part of the MD step is 49%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 7.4%. 62: -62: NOTE: 7.9 % of the available CPU time was lost due to load imbalance +62: NOTE: 7.4 % 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: 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: 22 % 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: 0.010 0.003 378.9 +62: Time: 0.011 0.003 381.3 62: (ns/day) (hour/ns) -62: Performance: 292.222 0.082 +62: Performance: 276.351 0.087 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (52 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (157 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]: @@ -50678,27 +50711,27 @@ 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: Average load imbalance: 10.4%. 62: The balanceable part of the MD step is 53%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 8.1%. +62: Part of the total run time spent waiting due to load imbalance: 5.5%. 62: -62: NOTE: 8.1 % of the available CPU time was lost due to load imbalance +62: NOTE: 5.5 % 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: 38 % of the run time was spent communicating energies, +62: NOTE: 23 % 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: 0.025 0.006 390.9 +62: Time: 0.010 0.003 380.2 62: (ns/day) (hour/ns) -62: Performance: 121.137 0.198 +62: Performance: 288.219 0.083 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (53 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (105 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. @@ -50773,16 +50806,16 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 25 % of the run time was spent communicating energies, +62: NOTE: 32 % 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: 0.010 0.003 381.9 +62: Time: 0.081 0.026 310.3 62: (ns/day) (hour/ns) -62: Performance: 295.854 0.081 +62: Performance: 29.676 0.809 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (58 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (92 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]: @@ -50853,20 +50886,20 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 27 % of the run time was spent in domain decomposition, -62: 8 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in domain decomposition, +62: 0 % 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: 11 % 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: 1.035 0.259 399.8 +62: Time: 0.693 0.173 399.8 62: (ns/day) (hour/ns) -62: Performance: 3.003 7.993 +62: Performance: 4.489 5.347 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (651 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (299 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]: @@ -50937,16 +50970,20 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 41 % of the run time was spent communicating energies, +62: NOTE: 29 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.024 0.006 389.8 +62: Time: 0.632 0.158 399.7 62: (ns/day) (hour/ns) -62: Performance: 123.874 0.194 +62: Performance: 4.921 4.877 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (59 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (376 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]: @@ -51017,17 +51054,21 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 34 % of the run time was spent communicating energies, +62: NOTE: 78 % 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: 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: 0.014 0.004 385.8 +62: Time: 0.041 0.010 395.6 62: (ns/day) (hour/ns) -62: Performance: 209.372 0.115 +62: Performance: 74.249 0.323 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (59 ms) -62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (1028 ms total) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (195 ms) +62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (1492 ms total) 62: 62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -51069,7 +51110,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -136319585 +62: Setting gen_seed to -286261523 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -51080,24 +51121,24 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 5.7%. -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: 2.8%. +62: Average load imbalance: 0.8%. +62: The balanceable part of the MD step is 45%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.4%. 62: 62: -62: NOTE: 11 % of the run time was spent in domain decomposition, +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: NOTE: 25 % 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: 0.006 0.002 379.2 +62: Time: 0.009 0.002 378.4 62: (ns/day) (hour/ns) -62: Performance: 942.627 0.025 +62: Performance: 675.327 0.036 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (52 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (115 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]: @@ -51137,7 +51178,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -412682757 +62: Setting gen_seed to 1053249529 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -51148,20 +51189,20 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.5%. -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: 0.3%. +62: Average load imbalance: 1.6%. +62: The balanceable part of the MD step is 57%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.9%. 62: 62: -62: NOTE: 28 % 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: 0.007 0.002 375.1 +62: Time: 0.008 0.002 378.1 62: (ns/day) (hour/ns) -62: Performance: 836.280 0.029 +62: Performance: 693.528 0.035 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (44 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (47 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]: @@ -51201,7 +51242,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -1091699169 +62: Setting gen_seed to 1604263931 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -51212,20 +51253,24 @@ 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 68%, 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: 9.6%. +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: 4.1%. 62: 62: -62: NOTE: 25 % of the run time was spent communicating energies, +62: NOTE: 12 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.008 0.002 383.7 +62: Time: 1.591 0.398 399.9 62: (ns/day) (hour/ns) -62: Performance: 745.143 0.032 +62: Performance: 3.908 6.141 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (44 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (522 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]: @@ -51265,7 +51310,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to 598454126 +62: Setting gen_seed to 1836046970 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -51276,28 +51321,28 @@ 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 62%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 0.3%. +62: Average load imbalance: 0.2%. +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: 0.1%. 62: 62: -62: NOTE: 25 % 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: 0.006 0.002 382.2 +62: Time: 0.008 0.002 381.4 62: (ns/day) (hour/ns) -62: Performance: 917.373 0.026 +62: Performance: 774.885 0.031 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (46 ms) -62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (186 ms total) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (65 ms) +62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (751 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 22 tests from 6 test suites ran. (4554 ms total) +62: [==========] 22 tests from 6 test suites ran. (10092 ms total) 62: [ PASSED ] 21 tests. 62: [ SKIPPED ] 1 test, listed below: 62: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 4.58 sec +62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 10.15 sec test 63 Start 63: MdrunSingleRankAlgorithmsTests @@ -51335,7 +51380,7 @@ 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 981373438 +63: Setting the LD random seed to -615035455 63: 63: Generated 2145 of the 2145 non-bonded parameter combinations 63: @@ -51362,11 +51407,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 196.9 +63: Time: 0.023 0.012 197.8 63: (ns/day) (hour/ns) -63: Performance: 277.363 0.087 -63: [ OK ] OriresTest.OriresCanRun (269 ms) -63: [----------] 1 test from OriresTest (269 ms total) +63: Performance: 162.526 0.148 +63: [ OK ] OriresTest.OriresCanRun (376 ms) +63: [----------] 1 test from OriresTest (376 ms total) 63: 63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -51399,7 +51444,7 @@ 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 -25296961 +63: Setting the LD random seed to 167182193 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -51418,13 +51463,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 198.2 +63: Time: 0.079 0.040 199.3 63: (ns/day) (hour/ns) -63: Performance: 319.228 0.075 +63: Performance: 114.644 0.209 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 (738 ms) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1834 ms) 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 63: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 63: The supported numbers are > 1. @@ -51469,7 +51514,7 @@ 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 -33819177 +63: Setting the LD random seed to -827986457 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -51486,18 +51531,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 197.7 +63: Time: 0.073 0.037 199.4 63: (ns/day) (hour/ns) -63: Performance: 561.916 0.043 +63: Performance: 123.547 0.194 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 (268 ms) -63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1007 ms total) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (575 ms) +63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (2409 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 4 tests from 2 test suites ran. (1510 ms total) +63: [==========] 4 tests from 2 test suites ran. (3102 ms total) 63: [ PASSED ] 4 tests. -63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 1.54 sec +63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 3.14 sec test 64 Start 64: MdrunNonIntegratorTests @@ -51518,9 +51563,9 @@ 64: 64: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 64: total useful -64: Ewald all geom. 4xM 19.770 19.7699 0.0602 0.0319 -64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (27 ms) -64: [----------] 1 test from NonbondedBenchTest (27 ms total) +64: Ewald all geom. 4xM 20.339 20.3392 0.0585 0.0310 +64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (43 ms) +64: [----------] 1 test from NonbondedBenchTest (43 ms total) 64: 64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -51578,7 +51623,7 @@ 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 (550 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (742 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]: @@ -51637,7 +51682,7 @@ 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 (459 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (778 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]: @@ -51695,7 +51740,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (131 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (315 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]: @@ -51760,7 +51805,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (127 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (186 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]: @@ -51832,7 +51877,7 @@ 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 (20 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (37 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]: @@ -51911,8 +51956,8 @@ 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 (19 ms) -64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1310 ms total) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (30 ms) +64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2090 ms total) 64: 64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -51958,7 +52003,7 @@ 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 (18 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (32 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]: @@ -52005,7 +52050,7 @@ 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 (11 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (33 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]: @@ -52062,7 +52107,7 @@ 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 (7 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]: @@ -52118,7 +52163,7 @@ 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 (138 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (135 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]: @@ -52177,7 +52222,7 @@ 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 (155 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (143 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]: @@ -52254,8 +52299,8 @@ 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 (151 ms) -64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (484 ms total) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (145 ms) +64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (503 ms total) 64: 64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -52308,9 +52353,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 192.3 +64: Time: 0.004 0.002 192.6 64: (ns/day) (hour/ns) -64: Performance: 768.345 0.031 +64: Performance: 755.160 0.032 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -52328,18 +52373,18 @@ 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: 21 % 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: 0.001 0.001 193.7 +64: Time: 0.002 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 2247.572 0.011 +64: Performance: 1766.732 0.014 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (22 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (34 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]: @@ -52390,9 +52435,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 197.0 +64: Time: 0.014 0.007 198.5 64: (ns/day) (hour/ns) -64: Performance: 669.557 0.036 +64: Performance: 210.503 0.114 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -52409,18 +52454,18 @@ 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: 23 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 194.1 +64: Time: 0.002 0.001 194.1 64: (ns/day) (hour/ns) -64: Performance: 1938.513 0.012 +64: Performance: 1729.047 0.014 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (29 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (42 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]: @@ -52467,9 +52512,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 193.0 +64: Time: 0.004 0.002 191.3 64: (ns/day) (hour/ns) -64: Performance: 776.774 0.031 +64: Performance: 784.289 0.031 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -52487,15 +52532,18 @@ 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: 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: 0.018 0.009 197.3 +64: Time: 0.001 0.001 193.3 64: (ns/day) (hour/ns) -64: Performance: 163.013 0.147 +64: Performance: 2051.480 0.012 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (29 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (41 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]: @@ -52542,9 +52590,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 192.9 +64: Time: 0.004 0.002 191.1 64: (ns/day) (hour/ns) -64: Performance: 760.661 0.032 +64: Performance: 755.530 0.032 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -52566,14 +52614,14 @@ 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 0.001 193.7 +64: Time: 0.001 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 2527.942 0.009 +64: Performance: 1941.568 0.012 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (21 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (36 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]: @@ -52633,9 +52681,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.005 0.002 192.6 +64: Time: 0.004 0.002 190.8 64: (ns/day) (hour/ns) -64: Performance: 609.236 0.039 +64: Performance: 702.542 0.034 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -52656,14 +52704,14 @@ 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 0.001 193.5 +64: Time: 0.001 0.001 193.1 64: (ns/day) (hour/ns) -64: Performance: 2035.214 0.012 +64: Performance: 1969.499 0.012 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (547 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (1044 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]: @@ -52723,9 +52771,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.005 0.003 196.3 +64: Time: 0.006 0.003 194.4 64: (ns/day) (hour/ns) -64: Performance: 528.852 0.045 +64: Performance: 508.888 0.047 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -52742,18 +52790,18 @@ 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: 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: 0.002 0.001 192.7 +64: Time: 0.001 0.001 192.9 64: (ns/day) (hour/ns) -64: Performance: 1823.200 0.013 +64: Performance: 1945.246 0.012 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (472 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (878 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]: @@ -52809,9 +52857,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.005 0.003 192.6 +64: Time: 0.004 0.002 192.6 64: (ns/day) (hour/ns) -64: Performance: 549.709 0.044 +64: Performance: 649.372 0.037 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -52829,18 +52877,18 @@ 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: 25 % of the run time was spent in pair search, +64: NOTE: 91 % 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 0.001 193.9 +64: Time: 0.018 0.009 198.9 64: (ns/day) (hour/ns) -64: Performance: 1551.787 0.015 +64: Performance: 160.061 0.150 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (462 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (471 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]: @@ -52896,9 +52944,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 194.0 +64: Time: 0.004 0.002 193.9 64: (ns/day) (hour/ns) -64: Performance: 637.215 0.038 +64: Performance: 661.576 0.036 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -52916,18 +52964,18 @@ 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: 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: 0.001 0.001 193.9 +64: Time: 0.002 0.001 193.6 64: (ns/day) (hour/ns) -64: Performance: 2080.579 0.012 +64: Performance: 1865.151 0.013 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (450 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (742 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]: @@ -53009,9 +53057,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.5 +64: Time: 0.047 0.024 198.8 64: (ns/day) (hour/ns) -64: Performance: 376.864 0.064 +64: Performance: 61.917 0.388 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53028,18 +53076,18 @@ 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: 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: 0.002 0.001 194.3 +64: Time: 0.075 0.037 199.7 64: (ns/day) (hour/ns) -64: Performance: 1272.324 0.019 +64: Performance: 39.238 0.612 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (28 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (141 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]: @@ -53121,9 +53169,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 195.4 +64: Time: 0.071 0.036 199.3 64: (ns/day) (hour/ns) -64: Performance: 334.851 0.072 +64: Performance: 41.116 0.584 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53140,18 +53188,18 @@ 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: 86 % 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 0.001 194.4 +64: Time: 0.019 0.010 199.0 64: (ns/day) (hour/ns) -64: Performance: 1503.317 0.016 +64: Performance: 150.497 0.159 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (34 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (132 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]: @@ -53229,9 +53277,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 195.7 +64: Time: 0.055 0.028 199.2 64: (ns/day) (hour/ns) -64: Performance: 350.572 0.068 +64: Performance: 53.038 0.453 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53249,18 +53297,15 @@ 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: 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: 0.003 0.001 194.9 +64: Time: 0.027 0.014 199.3 64: (ns/day) (hour/ns) -64: Performance: 1063.271 0.023 +64: Performance: 108.762 0.221 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (54 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (155 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]: @@ -53338,9 +53383,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.007 172.5 +64: Time: 0.011 0.006 196.2 64: (ns/day) (hour/ns) -64: Performance: 221.923 0.108 +64: Performance: 265.211 0.090 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53358,16 +53403,19 @@ 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: 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: 0.011 0.005 198.2 +64: Time: 0.003 0.001 195.0 64: (ns/day) (hour/ns) -64: Performance: 271.991 0.088 +64: Performance: 1076.274 0.022 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (63 ms) -64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2218 ms total) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (95 ms) +64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (3817 ms total) 64: 64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -53435,9 +53483,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.003 193.2 +64: Time: 0.019 0.009 197.5 64: (ns/day) (hour/ns) -64: Performance: 431.263 0.056 +64: Performance: 155.241 0.155 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53454,18 +53502,15 @@ 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: 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: 0.003 0.001 191.9 +64: Time: 0.036 0.018 199.2 64: (ns/day) (hour/ns) -64: Performance: 1057.250 0.023 +64: Performance: 80.663 0.298 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (29 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (85 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]: @@ -53531,9 +53576,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.006 0.003 193.8 +64: Time: 0.025 0.012 196.9 64: (ns/day) (hour/ns) -64: Performance: 447.198 0.054 +64: Performance: 117.798 0.204 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53554,14 +53599,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 194.1 +64: Time: 0.003 0.002 193.2 64: (ns/day) (hour/ns) -64: Performance: 1019.628 0.024 +64: Performance: 941.843 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (26 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (109 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]: @@ -53627,9 +53672,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 193.5 +64: Time: 0.023 0.012 197.2 64: (ns/day) (hour/ns) -64: Performance: 405.569 0.059 +64: Performance: 127.633 0.188 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53646,18 +53691,18 @@ 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: 41 % 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 0.001 193.5 +64: Time: 0.005 0.002 196.1 64: (ns/day) (hour/ns) -64: Performance: 1142.967 0.021 +64: Performance: 602.091 0.040 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (31 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (88 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]: @@ -53723,9 +53768,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 193.4 +64: Time: 0.054 0.027 198.9 64: (ns/day) (hour/ns) -64: Performance: 419.088 0.057 +64: Performance: 53.647 0.447 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53742,18 +53787,15 @@ 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: 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: 0.003 0.001 193.2 +64: Time: 0.022 0.011 198.9 64: (ns/day) (hour/ns) -64: Performance: 1128.521 0.021 +64: Performance: 135.124 0.178 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (28 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (108 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]: @@ -53819,9 +53861,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 194.4 +64: Time: 0.008 0.004 193.8 64: (ns/day) (hour/ns) -64: Performance: 408.555 0.059 +64: Performance: 341.005 0.070 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53842,14 +53884,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 193.3 +64: Time: 0.003 0.001 193.7 64: (ns/day) (hour/ns) -64: Performance: 1047.008 0.023 +64: Performance: 1002.864 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (28 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (64 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]: @@ -53915,9 +53957,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 193.4 +64: Time: 0.008 0.004 194.5 64: (ns/day) (hour/ns) -64: Performance: 402.101 0.060 +64: Performance: 374.778 0.064 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -53934,15 +53976,18 @@ 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: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.005 0.002 195.1 +64: Time: 0.003 0.002 194.2 64: (ns/day) (hour/ns) -64: Performance: 615.690 0.039 +64: Performance: 939.545 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (29 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (42 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]: @@ -54008,9 +54053,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 193.4 +64: Time: 0.017 0.008 196.8 64: (ns/day) (hour/ns) -64: Performance: 389.960 0.062 +64: Performance: 173.172 0.139 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54027,18 +54072,18 @@ 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: 16 % 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 0.001 194.2 +64: Time: 0.003 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 1315.804 0.018 +64: Performance: 891.419 0.027 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (31 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (44 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]: @@ -54104,9 +54149,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.8 +64: Time: 0.022 0.011 197.0 64: (ns/day) (hour/ns) -64: Performance: 341.421 0.070 +64: Performance: 132.591 0.181 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54123,18 +54168,18 @@ 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: 16 % 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: 0.002 0.001 194.0 +64: Time: 0.003 0.002 193.3 64: (ns/day) (hour/ns) -64: Performance: 1146.157 0.021 +64: Performance: 976.013 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (32 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (55 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]: @@ -54200,9 +54245,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 194.3 +64: Time: 0.016 0.008 196.1 64: (ns/day) (hour/ns) -64: Performance: 399.338 0.060 +64: Performance: 184.521 0.130 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54223,14 +54268,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 194.7 +64: Time: 0.003 0.001 194.0 64: (ns/day) (hour/ns) -64: Performance: 1125.634 0.021 +64: Performance: 1014.591 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (27 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (45 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]: @@ -54296,9 +54341,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 194.5 +64: Time: 0.015 0.008 196.0 64: (ns/day) (hour/ns) -64: Performance: 407.851 0.059 +64: Performance: 188.064 0.128 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54315,18 +54360,18 @@ 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: 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: 0.002 0.001 194.5 +64: Time: 0.003 0.002 194.3 64: (ns/day) (hour/ns) -64: Performance: 1210.809 0.020 +64: Performance: 947.638 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (29 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (46 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]: @@ -54392,9 +54437,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 194.3 +64: Time: 0.007 0.004 193.9 64: (ns/day) (hour/ns) -64: Performance: 381.863 0.063 +64: Performance: 384.436 0.062 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54415,14 +54460,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 195.1 +64: Time: 0.003 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 1063.638 0.023 +64: Performance: 940.980 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (32 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (45 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]: @@ -54488,9 +54533,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 196.2 +64: Time: 0.024 0.012 198.9 64: (ns/day) (hour/ns) -64: Performance: 312.229 0.077 +64: Performance: 124.163 0.193 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54507,18 +54552,18 @@ 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: 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: 0.005 0.002 185.4 +64: Time: 0.003 0.002 194.3 64: (ns/day) (hour/ns) -64: Performance: 593.106 0.040 +64: Performance: 923.074 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (33 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (46 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]: @@ -54584,9 +54629,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.6 +64: Time: 0.010 0.005 197.8 64: (ns/day) (hour/ns) -64: Performance: 288.661 0.083 +64: Performance: 286.593 0.084 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54607,14 +54652,14 @@ 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 0.001 194.1 +64: Time: 0.003 0.002 194.2 64: (ns/day) (hour/ns) -64: Performance: 1176.584 0.020 +64: Performance: 959.594 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (34 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (45 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]: @@ -54680,9 +54725,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.013 0.006 197.8 +64: Time: 0.017 0.009 198.6 64: (ns/day) (hour/ns) -64: Performance: 227.563 0.105 +64: Performance: 171.681 0.140 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54699,18 +54744,18 @@ 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: 16 % 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: 0.003 0.001 194.6 +64: Time: 0.003 0.001 192.1 64: (ns/day) (hour/ns) -64: Performance: 1063.271 0.023 +64: Performance: 1038.011 0.023 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (34 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (44 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]: @@ -54776,9 +54821,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 196.9 +64: Time: 0.018 0.009 198.6 64: (ns/day) (hour/ns) -64: Performance: 325.183 0.074 +64: Performance: 162.031 0.148 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54799,14 +54844,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 192.8 +64: Time: 0.003 0.001 194.0 64: (ns/day) (hour/ns) -64: Performance: 1124.606 0.021 +64: Performance: 1012.922 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (33 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (47 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]: @@ -54872,9 +54917,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 197.4 +64: Time: 0.023 0.012 199.0 64: (ns/day) (hour/ns) -64: Performance: 338.829 0.071 +64: Performance: 126.069 0.190 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54895,14 +54940,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 194.4 +64: Time: 0.003 0.001 194.1 64: (ns/day) (hour/ns) -64: Performance: 1020.473 0.024 +64: Performance: 1058.703 0.023 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (38 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (47 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]: @@ -54968,9 +55013,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.9 +64: Time: 0.010 0.005 197.6 64: (ns/day) (hour/ns) -64: Performance: 288.864 0.083 +64: Performance: 279.938 0.086 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -54987,18 +55032,18 @@ 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: 11 % 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: 0.004 0.002 194.7 +64: Time: 0.003 0.002 194.5 64: (ns/day) (hour/ns) -64: Performance: 769.882 0.031 +64: Performance: 958.549 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (39 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (48 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]: @@ -55064,9 +55109,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 198.0 +64: Time: 0.010 0.005 197.7 64: (ns/day) (hour/ns) -64: Performance: 289.706 0.083 +64: Performance: 290.498 0.083 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55083,18 +55128,18 @@ 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: 16 % 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: 0.003 0.001 193.3 +64: Time: 0.003 0.001 193.8 64: (ns/day) (hour/ns) -64: Performance: 1126.251 0.021 +64: Performance: 1026.766 0.023 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (38 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (48 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]: @@ -55160,9 +55205,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.006 197.3 +64: Time: 0.010 0.005 197.7 64: (ns/day) (hour/ns) -64: Performance: 252.514 0.095 +64: Performance: 280.371 0.086 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55183,14 +55228,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 193.1 +64: Time: 0.003 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 1035.568 0.023 +64: Performance: 1014.591 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (34 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (46 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]: @@ -55255,13 +55300,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 15 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.8 +64: Time: 0.017 0.008 198.6 64: (ns/day) (hour/ns) -64: Performance: 304.377 0.079 +64: Performance: 173.148 0.139 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55278,18 +55320,18 @@ 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: 16 % 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: 0.003 0.001 194.2 +64: Time: 0.003 0.002 194.5 64: (ns/day) (hour/ns) -64: Performance: 1031.925 0.023 +64: Performance: 961.241 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (35 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (46 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]: @@ -55355,9 +55397,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.019 0.010 198.7 +64: Time: 0.045 0.023 199.4 64: (ns/day) (hour/ns) -64: Performance: 153.432 0.156 +64: Performance: 64.936 0.370 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55374,15 +55416,18 @@ 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: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.006 196.0 +64: Time: 0.003 0.002 194.1 64: (ns/day) (hour/ns) -64: Performance: 254.097 0.094 +64: Performance: 922.245 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (42 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (116 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]: @@ -55448,9 +55493,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.032 0.016 199.2 +64: Time: 0.034 0.017 199.2 64: (ns/day) (hour/ns) -64: Performance: 92.155 0.260 +64: Performance: 85.345 0.281 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55467,18 +55512,18 @@ 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: 16 % 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: 0.003 0.002 193.4 +64: Time: 0.003 0.001 194.4 64: (ns/day) (hour/ns) -64: Performance: 974.623 0.025 +64: Performance: 998.475 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (45 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (62 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]: @@ -55540,9 +55585,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 195.7 +64: Time: 0.017 0.008 197.5 64: (ns/day) (hour/ns) -64: Performance: 295.813 0.081 +64: Performance: 175.316 0.137 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55560,18 +55605,15 @@ 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: 12 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 188.2 +64: Time: 0.028 0.014 199.0 64: (ns/day) (hour/ns) -64: Performance: 765.767 0.031 +64: Performance: 102.800 0.233 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (58 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (138 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]: @@ -55633,9 +55675,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 197.2 +64: Time: 0.017 0.008 197.4 64: (ns/day) (hour/ns) -64: Performance: 213.140 0.113 +64: Performance: 175.505 0.137 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55653,18 +55695,18 @@ 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: 68 % of the run time was spent in pair search, +64: NOTE: 48 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 197.3 +64: Time: 0.067 0.034 199.6 64: (ns/day) (hour/ns) -64: Performance: 331.393 0.072 +64: Performance: 43.611 0.550 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (55 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (127 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]: @@ -55725,13 +55767,10 @@ 64: 64: Writing final coordinates. 64: -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: 0.011 0.006 196.7 +64: Time: 0.015 0.007 196.3 64: (ns/day) (hour/ns) -64: Performance: 253.376 0.095 +64: Performance: 197.956 0.121 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55749,18 +55788,18 @@ 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: 0.003 0.002 193.8 +64: Time: 0.003 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 966.974 0.025 +64: Performance: 1000.909 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (50 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (112 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]: @@ -55822,9 +55861,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 197.9 +64: Time: 0.025 0.013 198.0 64: (ns/day) (hour/ns) -64: Performance: 122.069 0.197 +64: Performance: 116.964 0.205 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55842,18 +55881,15 @@ 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: 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: 0.003 0.001 193.3 +64: Time: 0.019 0.010 198.6 64: (ns/day) (hour/ns) -64: Performance: 979.427 0.025 +64: Performance: 150.291 0.160 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (75 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (79 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]: @@ -55915,9 +55951,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 195.5 +64: Time: 0.009 0.005 194.6 64: (ns/day) (hour/ns) -64: Performance: 310.123 0.077 +64: Performance: 316.252 0.076 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -55939,14 +55975,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.1 +64: Time: 0.003 0.002 193.8 64: (ns/day) (hour/ns) -64: Performance: 887.950 0.027 +64: Performance: 921.693 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (51 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (68 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]: @@ -56008,9 +56044,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.008 197.3 +64: Time: 0.011 0.005 196.1 64: (ns/day) (hour/ns) -64: Performance: 174.942 0.137 +64: Performance: 273.173 0.088 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -56028,18 +56064,18 @@ 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: 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: 0.003 0.001 193.4 +64: Time: 0.003 0.002 193.2 64: (ns/day) (hour/ns) -64: Performance: 983.492 0.024 +64: Performance: 906.370 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (52 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (68 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]: @@ -56101,9 +56137,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 194.3 +64: Time: 0.024 0.012 197.7 64: (ns/day) (hour/ns) -64: Performance: 300.268 0.080 +64: Performance: 120.843 0.199 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -56121,18 +56157,15 @@ 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: 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: 0.004 0.002 194.3 +64: Time: 0.011 0.006 197.9 64: (ns/day) (hour/ns) -64: Performance: 700.067 0.034 +64: Performance: 257.518 0.093 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (55 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (79 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]: @@ -56194,9 +56227,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 195.6 +64: Time: 0.024 0.012 197.7 64: (ns/day) (hour/ns) -64: Performance: 343.802 0.070 +64: Performance: 120.385 0.199 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -56214,18 +56247,18 @@ 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: 16 % 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: 0.003 0.002 192.4 +64: Time: 0.003 0.002 194.0 64: (ns/day) (hour/ns) -64: Performance: 957.655 0.025 +64: Performance: 834.882 0.029 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (47 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (84 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]: @@ -56287,9 +56320,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 192.4 +64: Time: 0.011 0.006 194.4 64: (ns/day) (hour/ns) -64: Performance: 327.918 0.073 +64: Performance: 261.874 0.092 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -56307,18 +56340,18 @@ 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: 16 % 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: 0.003 0.002 186.0 +64: Time: 0.003 0.002 194.0 64: (ns/day) (hour/ns) -64: Performance: 940.549 0.026 +64: Performance: 909.716 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (47 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (76 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]: @@ -56380,9 +56413,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 195.2 +64: Time: 0.032 0.016 198.3 64: (ns/day) (hour/ns) -64: Performance: 341.269 0.070 +64: Performance: 91.641 0.262 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -56400,18 +56433,18 @@ 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: 16 % 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: 0.003 0.002 193.9 +64: Time: 0.003 0.002 193.7 64: (ns/day) (hour/ns) -64: Performance: 978.804 0.025 +64: Performance: 877.203 0.027 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (46 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (81 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]: @@ -56473,9 +56506,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 195.2 +64: Time: 0.010 0.005 195.7 64: (ns/day) (hour/ns) -64: Performance: 351.712 0.068 +64: Performance: 287.636 0.083 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -56493,24 +56526,24 @@ 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: 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: 0.003 0.001 193.4 +64: Time: 0.003 0.002 190.8 64: (ns/day) (hour/ns) -64: Performance: 1019.966 0.024 +64: Performance: 917.028 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (45 ms) -64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1327 ms total) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (66 ms) +64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2319 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 58 tests from 5 test suites ran. (5832 ms total) +64: [==========] 58 tests from 5 test suites ran. (9368 ms total) 64: [ PASSED ] 58 tests. -64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 5.87 sec +64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 9.43 sec test 65 Start 65: MdrunTpiTests @@ -56550,7 +56583,7 @@ 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 (488 ms) +65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (799 ms) 65: [ RUN ] Simple/TpiTest.ReproducesOutput/1 65: Ignoring obsolete mdp entry 'ns_type' 65: Generating 1-4 interactions: fudge = 0.5 @@ -56581,13 +56614,13 @@ 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 (426 ms) -65: [----------] 2 tests from Simple/TpiTest (915 ms total) +65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (504 ms) +65: [----------] 2 tests from Simple/TpiTest (1304 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 1 test suite ran. (1049 ms total) +65: [==========] 2 tests from 1 test suite ran. (1467 ms total) 65: [ PASSED ] 2 tests. -65/81 Test #65: MdrunTpiTests .................................. Passed 1.07 sec +65/81 Test #65: MdrunTpiTests .................................. Passed 1.53 sec test 66 Start 66: MdrunMpiTests @@ -56633,15 +56666,18 @@ 66: starting mdrun 'spc2' 66: 0 steps, 0.0 ps. 66: -66: NOTE: 17 % of the run time was spent in domain decomposition, -66: 14 % of the run time was spent in pair search, +66: NOTE: 67 % of the run time was spent in domain decomposition, +66: 0 % 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: 0.002 0.000 322.1 +66: Time: 0.377 0.101 374.6 66: (ns/day) (hour/ns) -66: Performance: 178.913 0.134 -66: Setting the LD random seed to -33555201 +66: Performance: 0.858 27.981 +66: Setting the LD random seed to 1064696760 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -56650,8 +56686,8 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (30 ms) -66: [----------] 1 test from DomainDecompositionSpecialCasesTest (30 ms total) +66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (316 ms) +66: [----------] 1 test from DomainDecompositionSpecialCasesTest (316 ms total) 66: 66: [----------] 4 tests from MimicTest 66: [ RUN ] MimicTest.OneQuantumMol @@ -56692,16 +56728,16 @@ 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: 17 % of the run time was spent in domain decomposition, -66: 11 % of the run time was spent in pair search, +66: NOTE: 22 % 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: 0.002 0.001 377.3 +66: Time: 0.003 0.001 377.6 66: (ns/day) (hour/ns) -66: Performance: 149.069 0.161 +66: Performance: 115.484 0.208 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 -608196819 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -540029377 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -56710,7 +56746,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.OneQuantumMol (39 ms) +66: [ OK ] MimicTest.OneQuantumMol (162 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]: @@ -56749,16 +56785,16 @@ 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: 20 % of the run time was spent in domain decomposition, -66: 11 % 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: 0.002 0.001 377.5 +66: Time: 0.002 0.001 378.5 66: (ns/day) (hour/ns) -66: Performance: 166.119 0.144 +66: Performance: 140.352 0.171 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 -1077182599 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -6361137 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -56767,7 +56803,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.AllQuantumMol (25 ms) +66: [ OK ] MimicTest.AllQuantumMol (83 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]: @@ -56806,19 +56842,16 @@ 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: 60 % of the run time was spent in domain decomposition, +66: NOTE: 80 % of the run time was spent in domain decomposition, 66: 0 % 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: 0.241 0.060 399.6 +66: Time: 0.241 0.060 399.7 66: (ns/day) (hour/ns) -66: Performance: 1.431 16.769 +66: Performance: 1.432 16.763 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 -1619001476 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1342168215 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -56827,7 +56860,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.TwoQuantumMol (152 ms) +66: [ OK ] MimicTest.TwoQuantumMol (281 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]: @@ -56866,16 +56899,16 @@ 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: 17 % of the run time was spent in domain decomposition, -66: 11 % of the run time was spent in pair search, +66: NOTE: 45 % of the run time was spent in domain decomposition, +66: 0 % 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 0.001 384.0 +66: Time: 0.233 0.058 399.7 66: (ns/day) (hour/ns) -66: Performance: 121.975 0.197 +66: Performance: 1.485 16.165 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 1073738617 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2038952956 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: @@ -56892,8 +56925,8 @@ 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 (42 ms) -66: [----------] 4 tests from MimicTest (259 ms total) +66: [ OK ] MimicTest.BondCuts (235 ms) +66: [----------] 4 tests from MimicTest (763 ms total) 66: 66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -56951,7 +56984,7 @@ 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 (541 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1327 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]: @@ -57010,7 +57043,7 @@ 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 (508 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (789 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]: @@ -57068,7 +57101,7 @@ 66: turning H bonds into constraints... 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (163 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (262 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]: @@ -57133,7 +57166,7 @@ 66: turning H bonds into constraints... 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (250 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (241 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]: @@ -57205,7 +57238,7 @@ 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 (255 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (127 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]: @@ -57284,8 +57317,8 @@ 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 (165 ms) -66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1886 ms total) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (195 ms) +66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2944 ms total) 66: 66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -57331,7 +57364,7 @@ 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 (233 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (216 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]: @@ -57378,7 +57411,7 @@ 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 (20 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (117 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]: @@ -57405,7 +57438,7 @@ 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -57461,7 +57494,7 @@ 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 (175 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (681 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]: @@ -57520,7 +57553,7 @@ 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 (162 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (844 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]: @@ -57556,13 +57589,13 @@ 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 (113 ms) -66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (710 ms total) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (298 ms) +66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (2163 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 17 tests from 4 test suites ran. (3384 ms total) +66: [==========] 17 tests from 4 test suites ran. (6835 ms total) 66: [ PASSED ] 17 tests. -66/81 Test #66: MdrunMpiTests .................................. Passed 3.41 sec +66/81 Test #66: MdrunMpiTests .................................. Passed 6.91 sec test 67 Start 67: MdrunMultiSimTests @@ -57579,12 +57612,12 @@ 67: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 2 tests from 1 test suite ran. (114 ms total) +67: [==========] 2 tests from 1 test suite ran. (169 ms total) 67: [ PASSED ] 2 tests. 67: 67: YOU HAVE 4 DISABLED TESTS 67: -67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.13 sec +67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.23 sec test 68 Start 68: MdrunMultiSimReplexTests @@ -57599,12 +57632,12 @@ 68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 1 test from 1 test suite ran. (135 ms total) +68: [==========] 1 test from 1 test suite ran. (184 ms total) 68: [ PASSED ] 1 test. 68: 68: YOU HAVE 4 DISABLED TESTS 68: -68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.16 sec +68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.23 sec test 69 Start 69: MdrunMultiSimReplexEquivalenceTests @@ -57617,7 +57650,7 @@ 69: 69: YOU HAVE 10 DISABLED TESTS 69: -69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 0.02 sec +69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 0.06 sec test 70 Start 70: MdrunMpi1RankPmeTests @@ -57662,7 +57695,7 @@ 70: 70: 70: There were 3 notes -70: Setting the LD random seed to 2146418431 +70: Setting the LD random seed to -15075521 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -57685,7 +57718,7 @@ 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 -46145538 +70: Setting the LD random seed to -207701281 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -57729,11 +57762,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.018 199.0 +70: Time: 0.214 0.107 199.8 70: (ns/day) (hour/ns) -70: Performance: 98.646 0.243 +70: Performance: 16.920 1.418 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 (221 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 (569 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 70: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 70: log). @@ -57753,11 +57786,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.4 +70: Time: 0.157 0.079 199.8 70: (ns/day) (hour/ns) -70: Performance: 121.813 0.197 +70: Performance: 23.043 1.042 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 (25 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 (106 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: @@ -57799,11 +57832,11 @@ 70: 0 steps, 0.0 ps. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.003 191.9 +70: Time: 0.006 0.003 192.0 70: (ns/day) (hour/ns) -70: Performance: 29.655 0.809 +70: Performance: 28.289 0.848 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 (642 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 (1457 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: @@ -57902,11 +57935,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.020 199.1 +70: Time: 0.226 0.113 199.8 70: (ns/day) (hour/ns) -70: Performance: 88.759 0.270 +70: Performance: 16.043 1.496 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 (30 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 (152 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: @@ -57923,10 +57956,10 @@ 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 (922 ms total) +70: [----------] 19 tests from ReproducesEnergies/PmeTest (2287 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 19 tests from 1 test suite ran. (1061 ms total) +70: [==========] 19 tests from 1 test suite ran. (2478 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 @@ -57944,7 +57977,7 @@ 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 1.09 sec +70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 2.53 sec test 71 Start 71: MdrunMpi2RankPmeTests @@ -57989,7 +58022,7 @@ 71: 71: 71: There were 3 notes -71: Setting the LD random seed to -171461257 +71: Setting the LD random seed to -335550977 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -58012,7 +58045,7 @@ 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 -310448134 +71: Setting the LD random seed to 803195807 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -58058,20 +58091,20 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 8.3%. -71: The balanceable part of the MD step is 4%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.3%. +71: Average load imbalance: 8.4%. +71: The balanceable part of the MD step is 1%, 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: 7 % of the run time was spent communicating energies, +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: 0.184 0.046 399.0 +71: Time: 0.480 0.120 399.4 71: (ns/day) (hour/ns) -71: Performance: 39.417 0.609 +71: Performance: 15.101 1.589 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 (292 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 (669 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 71: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 71: log). @@ -58093,17 +58126,20 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 8.4%. -71: The balanceable part of the MD step is 6%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.5%. +71: Average load imbalance: 8.3%. +71: The balanceable part of the MD step is 1%, 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: 12 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.103 0.026 398.1 +71: Time: 0.688 0.172 399.6 71: (ns/day) (hour/ns) -71: Performance: 70.253 0.342 +71: Performance: 10.543 2.276 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 (61 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 (368 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: @@ -58148,11 +58184,11 @@ 71: 0 steps, 0.0 ps. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.010 0.003 307.5 +71: Time: 0.009 0.002 372.7 71: (ns/day) (hour/ns) -71: Performance: 25.372 0.946 +71: Performance: 37.246 0.644 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 (640 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 (995 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: @@ -58190,11 +58226,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.077 0.019 398.1 +71: Time: 2.491 0.630 395.3 71: (ns/day) (hour/ns) -71: Performance: 93.686 0.256 +71: Performance: 2.880 8.335 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 (230 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 (1048 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 71: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 71: log). @@ -58214,11 +58250,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.179 0.045 399.2 +71: Time: 11.228 2.808 399.8 71: (ns/day) (hour/ns) -71: Performance: 40.572 0.592 +71: Performance: 0.646 37.149 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 (89 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 (2945 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: @@ -58259,12 +58295,16 @@ 71: starting mdrun 'spc-and-methanol' 71: 0 steps, 0.0 ps. 71: +71: NOTE: 60 % of the run time was spent in domain decomposition, +71: 14 % 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: 0.009 0.002 381.9 +71: Time: 0.047 0.012 395.7 71: (ns/day) (hour/ns) -71: Performance: 34.860 0.688 +71: Performance: 7.307 3.284 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 (501 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 (1077 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: @@ -58303,20 +58343,19 @@ 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. 71: Average load imbalance: 8.1%. -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: 0.6%. +71: The balanceable part of the MD step is 1%, 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: 19 % 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: NOTE: 12 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.096 0.024 398.4 +71: Time: 0.605 0.151 399.6 71: (ns/day) (hour/ns) -71: Performance: 75.370 0.318 +71: Performance: 11.985 2.002 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 (114 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 (279 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: @@ -58335,10 +58374,10 @@ 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 (1931 ms total) +71: [----------] 19 tests from ReproducesEnergies/PmeTest (7386 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 19 tests from 1 test suite ran. (2064 ms total) +71: [==========] 19 tests from 1 test suite ran. (7577 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 @@ -58353,7 +58392,7 @@ 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 2.09 sec +71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 7.64 sec test 72 Start 72: MdrunMpiCoordinationBasicTestsOneRank @@ -58410,9 +58449,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.004 98.3 +72: Time: 0.019 0.019 99.6 72: (ns/day) (hour/ns) -72: Performance: 403.920 0.059 +72: Performance: 75.676 0.317 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 @@ -58459,9 +58498,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 96.0 +72: Time: 0.013 0.013 99.4 72: (ns/day) (hour/ns) -72: Performance: 859.938 0.028 +72: Performance: 113.759 0.211 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 @@ -58523,9 +58562,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.002 95.9 +72: Time: 0.001 0.001 95.7 72: (ns/day) (hour/ns) -72: Performance: 969.104 0.025 +72: Performance: 1049.326 0.023 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 @@ -58583,9 +58622,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.003 52.6 +72: Time: 0.002 0.002 95.7 72: (ns/day) (hour/ns) -72: Performance: 553.065 0.043 +72: Performance: 897.784 0.027 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: @@ -58643,9 +58682,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.003 97.6 +72: Time: 0.003 0.003 97.9 72: (ns/day) (hour/ns) -72: Performance: 499.278 0.048 +72: Performance: 432.474 0.055 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: @@ -58703,18 +58742,18 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 96.1 +72: Time: 0.002 0.002 95.8 72: (ns/day) (hour/ns) -72: Performance: 896.869 0.027 +72: Performance: 871.125 0.028 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 (58 ms) -72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (59 ms total) +72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (99 ms) +72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (99 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 1 test from 1 test suite ran. (190 ms total) +72: [==========] 1 test from 1 test suite ran. (287 ms total) 72: [ PASSED ] 1 test. -72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.21 sec +72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.34 sec test 73 Start 73: MdrunMpiCoordinationBasicTestsTwoRanks @@ -58776,18 +58815,18 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 0.8%. +73: Average load imbalance: 1.2%. 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: Part of the total run time spent waiting due to load imbalance: 0.7%. 73: 73: -73: NOTE: 61 % of the run time was spent communicating energies, +73: NOTE: 69 % 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: 0.015 0.008 196.9 +73: Time: 0.046 0.023 198.7 73: (ns/day) (hour/ns) -73: Performance: 186.770 0.129 +73: Performance: 63.607 0.377 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 @@ -58839,18 +58878,18 @@ 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 60%, 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: 0.8%. +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: 0.5%. 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: 0.004 0.002 192.5 +73: Time: 0.004 0.002 192.1 73: (ns/day) (hour/ns) -73: Performance: 657.270 0.037 +73: Performance: 702.462 0.034 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 @@ -58916,19 +58955,20 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 0.7%. -73: 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: 0.4%. +73: DLB was turned on during the run due to measured imbalance. +73: Average load imbalance: 5.8%. +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: 3.4%. +73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: 73: -73: NOTE: 29 % of the run time was spent communicating energies, +73: NOTE: 7 % 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 0.002 190.9 +73: Time: 0.017 0.009 197.7 73: (ns/day) (hour/ns) -73: Performance: 821.303 0.029 +73: Performance: 171.033 0.140 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 @@ -58991,18 +59031,18 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.7%. -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: 0.9%. +73: Average load imbalance: 0.5%. +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: -73: NOTE: 34 % of the run time was spent communicating energies, +73: NOTE: 30 % 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: 0.005 0.002 192.3 +73: Time: 0.004 0.002 190.9 73: (ns/day) (hour/ns) -73: Performance: 609.718 0.039 +73: Performance: 671.967 0.036 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: @@ -59064,19 +59104,20 @@ 73: 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 49%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 1.0%. +73: DLB was turned on during the run due to measured imbalance. +73: Average load imbalance: 4.4%. +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: 2.5%. +73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: 73: -73: NOTE: 34 % of the run time was spent communicating energies, +73: NOTE: 30 % 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: 0.004 0.002 191.5 +73: Time: 0.004 0.002 192.4 73: (ns/day) (hour/ns) -73: Performance: 637.215 0.038 +73: Performance: 660.264 0.036 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: @@ -59139,27 +59180,27 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.7%. -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: 0.9%. +73: Average load imbalance: 0.4%. +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: -73: NOTE: 32 % of the run time was spent communicating energies, +73: NOTE: 30 % 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: 0.004 0.002 191.6 +73: Time: 0.003 0.002 191.5 73: (ns/day) (hour/ns) -73: Performance: 687.528 0.035 +73: Performance: 838.062 0.029 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 (235 ms) -73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (235 ms total) +73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (431 ms) +73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (431 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (354 ms total) +73: [==========] 1 test from 1 test suite ran. (590 ms total) 73: [ PASSED ] 1 test. -73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.38 sec +73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.63 sec test 74 Start 74: MdrunMpiCoordinationCouplingTestsOneRank @@ -59216,9 +59257,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 98.1 +74: Time: 0.012 0.012 99.3 74: (ns/day) (hour/ns) -74: Performance: 379.698 0.063 +74: Performance: 118.487 0.203 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 @@ -59264,13 +59305,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 48 % 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: 0.003 0.003 97.8 +74: Time: 0.002 0.002 96.4 74: (ns/day) (hour/ns) -74: Performance: 518.568 0.046 +74: Performance: 800.077 0.030 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 @@ -59327,9 +59365,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.002 94.8 74: (ns/day) (hour/ns) -74: Performance: 1027.279 0.023 +74: Performance: 931.307 0.026 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 @@ -59387,9 +59425,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 95.3 74: (ns/day) (hour/ns) -74: Performance: 840.234 0.029 +74: Performance: 896.086 0.027 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: @@ -59447,9 +59485,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.3 +74: Time: 0.002 0.002 96.4 74: (ns/day) (hour/ns) -74: Performance: 461.606 0.052 +74: Performance: 730.274 0.033 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: @@ -59507,12 +59545,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.002 0.002 94.7 74: (ns/day) (hour/ns) -74: Performance: 982.708 0.024 +74: Performance: 863.675 0.028 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 (62 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (144 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]: @@ -59570,9 +59608,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 96.7 74: (ns/day) (hour/ns) -74: Performance: 711.467 0.034 +74: Performance: 595.687 0.040 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 @@ -59629,9 +59667,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.1 +74: Time: 0.002 0.002 94.6 74: (ns/day) (hour/ns) -74: Performance: 795.223 0.030 +74: Performance: 642.465 0.037 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 @@ -59690,9 +59728,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.002 0.002 95.4 74: (ns/day) (hour/ns) -74: Performance: 1118.684 0.021 +74: Performance: 844.264 0.028 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 @@ -59752,9 +59790,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.3 +74: Time: 0.003 0.004 97.7 74: (ns/day) (hour/ns) -74: Performance: 502.372 0.048 +74: Performance: 412.798 0.058 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: @@ -59814,9 +59852,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.002 0.002 95.5 74: (ns/day) (hour/ns) -74: Performance: 625.632 0.038 +74: Performance: 862.104 0.028 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: @@ -59876,12 +59914,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 931.307 0.026 +74: Performance: 810.498 0.030 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 (63 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (62 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]: @@ -59929,9 +59967,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 96.5 74: (ns/day) (hour/ns) -74: Performance: 739.922 0.032 +74: Performance: 627.224 0.038 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 @@ -59978,9 +60016,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 809.220 0.030 +74: Performance: 711.960 0.034 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 @@ -60029,9 +60067,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 94.9 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 932.717 0.026 +74: Performance: 733.317 0.033 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 @@ -60080,13 +60118,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 16 % 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 96.2 +74: Time: 0.002 0.002 95.4 74: (ns/day) (hour/ns) -74: Performance: 746.467 0.032 +74: Performance: 931.870 0.026 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: @@ -60136,9 +60171,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.6 +74: Time: 0.002 0.002 94.6 74: (ns/day) (hour/ns) -74: Performance: 828.371 0.029 +74: Performance: 745.383 0.032 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: @@ -60188,12 +60223,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 96.6 +74: Time: 0.002 0.002 95.5 74: (ns/day) (hour/ns) -74: Performance: 568.688 0.042 +74: Performance: 771.231 0.031 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 (58 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (60 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]: @@ -60237,9 +60272,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.002 0.002 97.1 74: (ns/day) (hour/ns) -74: Performance: 752.301 0.032 +74: Performance: 651.157 0.037 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 @@ -60282,9 +60317,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.002 0.002 96.4 74: (ns/day) (hour/ns) -74: Performance: 652.467 0.037 +74: Performance: 761.413 0.032 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 @@ -60337,9 +60372,9 @@ 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 95.5 74: (ns/day) (hour/ns) -74: Performance: 1068.805 0.022 +74: Performance: 991.087 0.024 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 @@ -60393,9 +60428,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.002 0.002 92.7 74: (ns/day) (hour/ns) -74: Performance: 1071.035 0.022 +74: Performance: 772.101 0.031 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: @@ -60449,9 +60484,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.002 0.002 96.4 74: (ns/day) (hour/ns) -74: Performance: 1000.746 0.024 +74: Performance: 648.074 0.037 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: @@ -60504,13 +60539,16 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 19 % 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 96.0 +74: Time: 0.002 0.002 97.2 74: (ns/day) (hour/ns) -74: Performance: 1045.764 0.023 +74: Performance: 603.506 0.040 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 (55 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (63 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]: @@ -60564,9 +60602,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 686.111 0.035 +74: Performance: 599.688 0.040 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 @@ -60619,9 +60657,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.002 0.002 95.4 74: (ns/day) (hour/ns) -74: Performance: 611.777 0.039 +74: Performance: 862.104 0.028 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 @@ -60676,9 +60714,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 57.3 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 605.464 0.040 +74: Performance: 848.800 0.028 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 @@ -60734,9 +60772,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.3 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 824.380 0.029 +74: Performance: 885.524 0.027 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: @@ -60792,9 +60830,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.6 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 875.831 0.027 +74: Performance: 928.360 0.026 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: @@ -60850,12 +60888,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.1 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 998.152 0.024 +74: Performance: 863.312 0.028 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 (60 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (59 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]: @@ -60899,9 +60937,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.002 0.002 96.3 74: (ns/day) (hour/ns) -74: Performance: 712.207 0.034 +74: Performance: 647.121 0.037 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 @@ -60944,9 +60982,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.2 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 954.539 0.025 +74: Performance: 888.334 0.027 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 @@ -60991,9 +61029,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.2 +74: Time: 0.002 0.002 94.7 74: (ns/day) (hour/ns) -74: Performance: 1087.675 0.022 +74: Performance: 758.507 0.032 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 @@ -61039,9 +61077,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 92.6 +74: Time: 0.002 0.002 94.2 74: (ns/day) (hour/ns) -74: Performance: 870.017 0.028 +74: Performance: 773.167 0.031 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: @@ -61087,9 +61125,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 848.567 0.028 +74: Performance: 808.053 0.030 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: @@ -61135,12 +61173,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 95.3 74: (ns/day) (hour/ns) -74: Performance: 869.526 0.028 +74: Performance: 789.213 0.030 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 (51 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (67 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]: @@ -61184,9 +61222,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 722.735 0.033 +74: Performance: 614.155 0.039 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 @@ -61229,9 +61267,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 836.696 0.029 +74: Performance: 882.480 0.027 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 @@ -61276,9 +61314,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.1 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 941.123 0.026 +74: Performance: 877.078 0.027 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 @@ -61324,9 +61362,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.6 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 944.008 0.025 +74: Performance: 861.019 0.028 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: @@ -61372,9 +61410,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.3 +74: Time: 0.002 0.002 95.5 74: (ns/day) (hour/ns) -74: Performance: 812.529 0.030 +74: Performance: 786.091 0.031 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: @@ -61420,12 +61458,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.004 97.6 +74: Time: 0.002 0.002 96.6 74: (ns/day) (hour/ns) -74: Performance: 413.546 0.058 +74: Performance: 831.838 0.029 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 (54 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (56 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]: @@ -61473,9 +61511,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.002 0.002 97.1 74: (ns/day) (hour/ns) -74: Performance: 733.753 0.033 +74: Performance: 672.774 0.036 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 @@ -61522,9 +61560,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 96.6 74: (ns/day) (hour/ns) -74: Performance: 669.411 0.036 +74: Performance: 736.033 0.033 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 @@ -61581,9 +61619,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.6 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 445.580 0.054 +74: Performance: 898.963 0.027 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 @@ -61643,7 +61681,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 772.488 0.031 +74: Performance: 695.955 0.034 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: @@ -61701,9 +61739,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.002 95.2 74: (ns/day) (hour/ns) -74: Performance: 1076.839 0.022 +74: Performance: 954.539 0.025 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: @@ -61761,12 +61799,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.4 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 935.124 0.026 +74: Performance: 932.434 0.026 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 (58 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (57 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]: @@ -61824,9 +61862,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 785.590 0.031 +74: Performance: 651.157 0.037 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 @@ -61883,9 +61921,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 909.850 0.026 +74: Performance: 873.471 0.027 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 @@ -61944,9 +61982,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 94.4 74: (ns/day) (hour/ns) -74: Performance: 836.015 0.029 +74: Performance: 893.487 0.027 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 @@ -62006,9 +62044,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.2 +74: Time: 0.002 0.002 94.4 74: (ns/day) (hour/ns) -74: Performance: 1075.147 0.022 +74: Performance: 901.462 0.027 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: @@ -62068,9 +62106,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.7 +74: Time: 0.010 0.010 99.1 74: (ns/day) (hour/ns) -74: Performance: 747.826 0.032 +74: Performance: 147.892 0.162 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: @@ -62132,10 +62170,10 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 95.3 74: (ns/day) (hour/ns) -74: Performance: 743.494 0.032 +74: Performance: 876.454 0.027 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 (53 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (91 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]: @@ -62183,9 +62221,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.010 0.011 99.2 74: (ns/day) (hour/ns) -74: Performance: 642.331 0.037 +74: Performance: 139.794 0.172 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 @@ -62232,9 +62270,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.6 +74: Time: 0.002 0.002 95.5 74: (ns/day) (hour/ns) -74: Performance: 805.096 0.030 +74: Performance: 881.849 0.027 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 @@ -62283,9 +62321,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.010 0.010 99.2 74: (ns/day) (hour/ns) -74: Performance: 895.305 0.027 +74: Performance: 147.499 0.163 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 @@ -62337,7 +62375,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 95.5 74: (ns/day) (hour/ns) -74: Performance: 762.638 0.031 +74: Performance: 929.901 0.026 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: @@ -62387,9 +62425,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.2 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 931.307 0.026 +74: Performance: 811.352 0.030 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: @@ -62439,12 +62477,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.3 +74: Time: 0.011 0.011 99.1 74: (ns/day) (hour/ns) -74: Performance: 888.078 0.027 +74: Performance: 136.399 0.176 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 (56 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (146 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]: @@ -62492,9 +62530,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.4 +74: Time: 0.006 0.006 98.2 74: (ns/day) (hour/ns) -74: Performance: 542.497 0.044 +74: Performance: 227.799 0.105 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 @@ -62541,9 +62579,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.5 +74: Time: 0.010 0.010 99.1 74: (ns/day) (hour/ns) -74: Performance: 946.764 0.025 +74: Performance: 145.699 0.165 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 @@ -62592,9 +62630,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.0 +74: Time: 0.001 0.002 95.4 74: (ns/day) (hour/ns) -74: Performance: 784.589 0.031 +74: Performance: 977.717 0.025 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 @@ -62644,9 +62682,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.1 +74: Time: 0.002 0.002 95.5 74: (ns/day) (hour/ns) -74: Performance: 718.269 0.033 +74: Performance: 900.277 0.027 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: @@ -62696,9 +62734,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 80.4 +74: Time: 0.002 0.002 95.1 74: (ns/day) (hour/ns) -74: Performance: 792.054 0.030 +74: Performance: 823.389 0.029 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: @@ -62748,12 +62786,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.0 +74: Time: 0.010 0.010 99.0 74: (ns/day) (hour/ns) -74: Performance: 820.210 0.029 +74: Performance: 146.814 0.163 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 (56 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (136 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]: @@ -62797,9 +62835,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.3 +74: Time: 0.006 0.006 98.8 74: (ns/day) (hour/ns) -74: Performance: 734.453 0.033 +74: Performance: 232.081 0.103 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 @@ -62842,9 +62880,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.002 0.002 96.8 74: (ns/day) (hour/ns) -74: Performance: 882.607 0.027 +74: Performance: 892.064 0.027 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 @@ -62897,9 +62935,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.6 +74: Time: 0.010 0.010 99.2 74: (ns/day) (hour/ns) -74: Performance: 1006.962 0.024 +74: Performance: 153.111 0.157 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 @@ -62952,10 +62990,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 71 % 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 96.5 +74: Time: 0.006 0.006 98.9 74: (ns/day) (hour/ns) -74: Performance: 871.494 0.028 +74: Performance: 253.179 0.095 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: @@ -63009,9 +63050,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 96.1 +74: Time: 0.002 0.002 96.4 74: (ns/day) (hour/ns) -74: Performance: 948.952 0.025 +74: Performance: 890.517 0.027 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: @@ -63065,12 +63106,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.010 0.010 99.3 74: (ns/day) (hour/ns) -74: Performance: 916.755 0.026 +74: Performance: 147.330 0.163 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 (51 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (134 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]: @@ -63124,9 +63165,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.002 0.002 97.0 74: (ns/day) (hour/ns) -74: Performance: 737.972 0.033 +74: Performance: 710.401 0.034 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 @@ -63181,7 +63222,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 96.6 74: (ns/day) (hour/ns) -74: Performance: 923.766 0.026 +74: Performance: 853.623 0.028 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 @@ -63238,7 +63279,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 972.469 0.025 +74: Performance: 965.156 0.025 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 @@ -63294,9 +63335,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 855.638 0.028 +74: Performance: 820.428 0.029 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: @@ -63352,9 +63393,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 93.5 +74: Time: 0.002 0.002 96.5 74: (ns/day) (hour/ns) -74: Performance: 738.946 0.032 +74: Performance: 810.711 0.030 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: @@ -63410,12 +63451,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.010 0.010 99.2 74: (ns/day) (hour/ns) -74: Performance: 836.015 0.029 +74: Performance: 146.298 0.164 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 (52 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (136 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]: @@ -63461,7 +63502,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 97.2 74: (ns/day) (hour/ns) -74: Performance: 820.756 0.029 +74: Performance: 684.434 0.035 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 @@ -63504,9 +63545,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.5 +74: Time: 0.006 0.006 98.8 74: (ns/day) (hour/ns) -74: Performance: 915.257 0.026 +74: Performance: 245.736 0.098 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 @@ -63551,9 +63592,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 93.1 +74: Time: 0.001 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 1103.851 0.022 +74: Performance: 949.976 0.025 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 @@ -63599,9 +63640,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.3 +74: Time: 0.006 0.006 98.5 74: (ns/day) (hour/ns) -74: Performance: 840.234 0.029 +74: Performance: 244.652 0.098 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: @@ -63649,7 +63690,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 833.639 0.029 +74: Performance: 823.609 0.029 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: @@ -63695,12 +63736,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.010 0.010 99.2 74: (ns/day) (hour/ns) -74: Performance: 869.649 0.028 +74: Performance: 147.055 0.163 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 (53 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (136 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]: @@ -63748,9 +63789,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.9 +74: Time: 0.011 0.012 99.6 74: (ns/day) (hour/ns) -74: Performance: 547.657 0.044 +74: Performance: 127.638 0.188 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 @@ -63797,9 +63838,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.5 +74: Time: 0.002 0.002 98.4 74: (ns/day) (hour/ns) -74: Performance: 756.923 0.032 +74: Performance: 687.183 0.035 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 @@ -63856,9 +63897,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 88.0 +74: Time: 0.010 0.010 99.6 74: (ns/day) (hour/ns) -74: Performance: 679.827 0.035 +74: Performance: 143.828 0.167 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 @@ -63916,9 +63957,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.5 +74: Time: 0.002 0.002 98.4 74: (ns/day) (hour/ns) -74: Performance: 523.459 0.046 +74: Performance: 670.723 0.036 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: @@ -63976,9 +64017,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.5 +74: Time: 0.010 0.010 99.6 74: (ns/day) (hour/ns) -74: Performance: 785.489 0.031 +74: Performance: 139.950 0.171 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: @@ -64036,12 +64077,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.4 +74: Time: 0.002 0.002 98.4 74: (ns/day) (hour/ns) -74: Performance: 577.159 0.042 +74: Performance: 699.035 0.034 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 (57 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (146 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 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]: @@ -64098,10 +64139,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 13 % 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: 0.003 0.003 98.7 +74: Time: 0.003 0.003 98.8 74: (ns/day) (hour/ns) -74: Performance: 542.879 0.044 +74: Performance: 447.100 0.054 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 @@ -64158,9 +64202,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.3 +74: Time: 0.002 0.003 98.5 74: (ns/day) (hour/ns) -74: Performance: 709.501 0.034 +74: Performance: 584.164 0.041 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 @@ -64219,9 +64263,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.7 +74: Time: 0.003 0.003 98.4 74: (ns/day) (hour/ns) -74: Performance: 776.089 0.031 +74: Performance: 558.379 0.043 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 @@ -64281,9 +64325,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.0 +74: Time: 0.007 0.007 99.1 74: (ns/day) (hour/ns) -74: Performance: 696.191 0.034 +74: Performance: 222.992 0.108 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: @@ -64343,9 +64387,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.2 +74: Time: 0.006 0.007 99.2 74: (ns/day) (hour/ns) -74: Performance: 663.929 0.036 +74: Performance: 225.012 0.107 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: @@ -64405,12 +64449,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.2 +74: Time: 0.003 0.003 98.5 74: (ns/day) (hour/ns) -74: Performance: 642.465 0.037 +74: Performance: 540.782 0.044 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 (61 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (90 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]: @@ -64454,9 +64498,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.8 +74: Time: 0.003 0.003 98.6 74: (ns/day) (hour/ns) -74: Performance: 580.914 0.041 +74: Performance: 446.387 0.054 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 @@ -64499,9 +64543,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.004 0.004 98.7 74: (ns/day) (hour/ns) -74: Performance: 731.228 0.033 +74: Performance: 343.706 0.070 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 @@ -64554,9 +64598,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.3 +74: Time: 0.003 0.003 98.0 74: (ns/day) (hour/ns) -74: Performance: 741.079 0.032 +74: Performance: 538.796 0.045 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 @@ -64610,9 +64654,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.3 +74: Time: 0.002 0.003 98.1 74: (ns/day) (hour/ns) -74: Performance: 747.463 0.032 +74: Performance: 581.792 0.041 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: @@ -64666,9 +64710,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.002 0.002 98.1 74: (ns/day) (hour/ns) -74: Performance: 655.871 0.037 +74: Performance: 751.292 0.032 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: @@ -64722,12 +64766,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.002 0.002 98.0 74: (ns/day) (hour/ns) -74: Performance: 821.851 0.029 +74: Performance: 652.674 0.037 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 (54 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (69 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]: @@ -64781,9 +64825,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.4 +74: Time: 0.003 0.003 95.9 74: (ns/day) (hour/ns) -74: Performance: 576.026 0.042 +74: Performance: 446.355 0.054 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 @@ -64836,9 +64880,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.002 0.002 97.8 74: (ns/day) (hour/ns) -74: Performance: 762.261 0.031 +74: Performance: 592.764 0.040 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 @@ -64893,9 +64937,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.002 0.002 97.9 74: (ns/day) (hour/ns) -74: Performance: 734.804 0.033 +74: Performance: 616.491 0.039 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 @@ -64951,9 +64995,9 @@ 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 98.1 74: (ns/day) (hour/ns) -74: Performance: 724.350 0.033 +74: Performance: 654.964 0.037 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: @@ -65009,9 +65053,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.4 +74: Time: 0.003 0.003 98.1 74: (ns/day) (hour/ns) -74: Performance: 693.214 0.035 +74: Performance: 520.408 0.046 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: @@ -65067,12 +65111,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.002 0.002 98.1 74: (ns/day) (hour/ns) -74: Performance: 627.224 0.038 +74: Performance: 598.872 0.040 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 (56 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (64 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]: @@ -65116,9 +65160,9 @@ 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 98.1 74: (ns/day) (hour/ns) -74: Performance: 595.917 0.040 +74: Performance: 553.264 0.043 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 @@ -65161,9 +65205,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.003 0.003 98.0 74: (ns/day) (hour/ns) -74: Performance: 737.796 0.033 +74: Performance: 553.264 0.043 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 @@ -65208,9 +65252,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.5 +74: Time: 0.002 0.002 98.0 74: (ns/day) (hour/ns) -74: Performance: 797.075 0.030 +74: Performance: 613.483 0.039 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 @@ -65256,9 +65300,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.6 +74: Time: 0.002 0.002 97.9 74: (ns/day) (hour/ns) -74: Performance: 662.928 0.036 +74: Performance: 700.227 0.034 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: @@ -65304,9 +65348,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.3 +74: Time: 0.003 0.003 98.2 74: (ns/day) (hour/ns) -74: Performance: 715.682 0.034 +74: Performance: 552.520 0.043 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: @@ -65352,12 +65396,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.6 +74: Time: 0.002 0.002 98.2 74: (ns/day) (hour/ns) -74: Performance: 803.626 0.030 +74: Performance: 643.001 0.037 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 (54 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (63 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]: @@ -65401,9 +65445,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.7 +74: Time: 0.003 0.003 98.4 74: (ns/day) (hour/ns) -74: Performance: 517.132 0.046 +74: Performance: 430.149 0.056 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 @@ -65446,9 +65490,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.7 +74: Time: 0.003 0.003 98.1 74: (ns/day) (hour/ns) -74: Performance: 593.849 0.040 +74: Performance: 493.084 0.049 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 @@ -65501,9 +65545,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.5 +74: Time: 0.003 0.003 98.3 74: (ns/day) (hour/ns) -74: Performance: 679.003 0.035 +74: Performance: 505.879 0.047 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 @@ -65557,9 +65601,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.6 +74: Time: 0.003 0.003 97.8 74: (ns/day) (hour/ns) -74: Performance: 653.505 0.037 +74: Performance: 532.555 0.045 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: @@ -65613,9 +65657,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.6 +74: Time: 0.006 0.006 99.0 74: (ns/day) (hour/ns) -74: Performance: 580.969 0.041 +74: Performance: 228.331 0.105 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: @@ -65669,12 +65713,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.5 +74: Time: 0.003 0.003 98.4 74: (ns/day) (hour/ns) -74: Performance: 626.395 0.038 +74: Performance: 507.045 0.047 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 (56 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (72 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]: @@ -65724,9 +65768,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.004 98.3 +74: Time: 0.008 0.009 99.0 74: (ns/day) (hour/ns) -74: Performance: 417.441 0.057 +74: Performance: 171.705 0.140 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 @@ -65775,9 +65819,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.6 +74: Time: 0.006 0.007 98.8 74: (ns/day) (hour/ns) -74: Performance: 467.597 0.051 +74: Performance: 225.151 0.107 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 @@ -65836,9 +65880,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.9 +74: Time: 0.003 0.003 98.2 74: (ns/day) (hour/ns) -74: Performance: 454.053 0.053 +74: Performance: 437.294 0.055 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 @@ -65898,9 +65942,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.8 +74: Time: 0.004 0.004 98.4 74: (ns/day) (hour/ns) -74: Performance: 467.243 0.051 +74: Performance: 386.075 0.062 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: @@ -65960,9 +66004,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.1 +74: Time: 0.004 0.004 98.3 74: (ns/day) (hour/ns) -74: Performance: 457.357 0.052 +74: Performance: 387.240 0.062 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: @@ -66022,12 +66066,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.1 +74: Time: 0.004 0.004 98.4 74: (ns/day) (hour/ns) -74: Performance: 505.837 0.047 +74: Performance: 393.196 0.061 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 (60 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (101 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]: @@ -66071,9 +66115,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.4 +74: Time: 0.004 0.004 98.5 74: (ns/day) (hour/ns) -74: Performance: 513.725 0.047 +74: Performance: 400.246 0.060 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 @@ -66116,9 +66160,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.9 +74: Time: 0.003 0.003 98.3 74: (ns/day) (hour/ns) -74: Performance: 563.126 0.043 +74: Performance: 560.003 0.043 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 @@ -66163,9 +66207,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.7 +74: Time: 0.003 0.003 98.0 74: (ns/day) (hour/ns) -74: Performance: 578.405 0.041 +74: Performance: 492.257 0.049 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 @@ -66211,9 +66255,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.8 +74: Time: 0.003 0.003 98.3 74: (ns/day) (hour/ns) -74: Performance: 595.975 0.040 +74: Performance: 527.945 0.045 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: @@ -66259,9 +66303,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.003 0.003 98.2 74: (ns/day) (hour/ns) -74: Performance: 617.603 0.039 +74: Performance: 490.415 0.049 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: @@ -66307,18 +66351,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.0 +74: Time: 0.003 0.003 98.3 74: (ns/day) (hour/ns) -74: Performance: 565.763 0.042 +74: Performance: 488.587 0.049 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 (57 ms) -74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (1249 ms total) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (66 ms) +74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (2029 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 22 tests from 1 test suite ran. (1354 ms total) +74: [==========] 22 tests from 1 test suite ran. (2207 ms total) 74: [ PASSED ] 22 tests. -74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 1.38 sec +74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 2.26 sec test 75 Start 75: MdrunMpiCoordinationCouplingTestsTwoRanks @@ -66380,18 +66424,18 @@ 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: Average load imbalance: 0.3%. 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: Part of the total run time spent waiting due to load imbalance: 0.2%. 75: 75: -75: NOTE: 44 % of the run time was spent communicating energies, +75: NOTE: 70 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.010 0.005 196.3 +75: Time: 0.062 0.031 199.0 75: (ns/day) (hour/ns) -75: Performance: 283.278 0.085 +75: Performance: 46.939 0.511 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 @@ -66443,18 +66487,18 @@ 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: 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: Average load imbalance: 1.4%. +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: 0.9%. 75: 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: 0.004 0.002 192.2 +75: Time: 0.004 0.002 192.8 75: (ns/day) (hour/ns) -75: Performance: 734.628 0.033 +75: Performance: 670.067 0.036 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 @@ -66516,18 +66560,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.4%. -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: 0.2%. +75: Average load imbalance: 1.5%. +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: 0.8%. 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: 0.004 0.002 191.0 +75: Time: 0.004 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 799.869 0.030 +75: Performance: 788.405 0.030 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 @@ -66590,18 +66634,18 @@ 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: 1.1%. +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: 0.6%. 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: 0.004 0.002 191.6 +75: Time: 0.004 0.002 191.7 75: (ns/day) (hour/ns) -75: Performance: 749.191 0.032 +75: Performance: 694.543 0.035 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: @@ -66664,18 +66708,18 @@ 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 50%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.7%. +75: Average load imbalance: 0.5%. +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: 0.2%. 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: 0.004 0.002 190.7 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 718.688 0.033 +75: Performance: 744.303 0.032 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: @@ -66737,22 +66781,28 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.2%. -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: 0.6%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 13.3%. +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: 5.9%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.9 % 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: 32 % of the run time was spent communicating energies, +75: NOTE: 77 % of the run time was 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 0.002 191.1 +75: Time: 0.037 0.019 198.4 75: (ns/day) (hour/ns) -75: Performance: 712.537 0.034 +75: Performance: 79.260 0.303 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 (216 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (428 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]: @@ -66816,17 +66866,17 @@ 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 62%, load imbalance is computed from this. +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: 0.8%. 75: 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 70 % of the run time was 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 0.003 192.6 +75: Time: 0.042 0.035 120.1 75: (ns/day) (hour/ns) -75: Performance: 522.483 0.046 +75: Performance: 42.215 0.569 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 @@ -66888,18 +66938,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.8%. -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: 0.4%. +75: Average load imbalance: 1.9%. +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: 1.1%. 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: 0.004 0.002 191.8 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 660.653 0.036 +75: Performance: 658.007 0.036 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 @@ -66963,18 +67013,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.1%. -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: 0.0%. +75: Average load imbalance: 0.7%. +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: 0.4%. 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: 0.004 0.002 190.7 +75: Time: 0.003 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 775.503 0.031 +75: Performance: 810.444 0.030 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 @@ -67039,18 +67089,18 @@ 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 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.7%. +75: Average load imbalance: 2.0%. +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: 1.1%. 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: 0.004 0.002 191.5 +75: Time: 0.005 0.002 192.1 75: (ns/day) (hour/ns) -75: Performance: 727.901 0.033 +75: Performance: 596.668 0.040 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: @@ -67115,18 +67165,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.8%. -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: 0.5%. +75: Average load imbalance: 1.3%. +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: 0.7%. 75: 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: 0.004 0.002 190.4 +75: Time: 0.005 0.002 192.6 75: (ns/day) (hour/ns) -75: Performance: 655.208 0.037 +75: Performance: 595.054 0.040 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: @@ -67191,21 +67241,21 @@ 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 53%, 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: 1.3%. +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: 0.7%. 75: 75: -75: NOTE: 32 % of the run time was spent communicating energies, +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: 0.004 0.002 191.6 +75: Time: 0.025 0.013 198.2 75: (ns/day) (hour/ns) -75: Performance: 677.547 0.035 +75: Performance: 117.288 0.205 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 (220 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (404 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]: @@ -67258,18 +67308,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.5%. +75: Average load imbalance: 0.6%. 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: 0.3%. +75: Part of the total run time spent waiting due to load imbalance: 0.4%. 75: 75: -75: NOTE: 24 % 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: 0.005 0.003 192.9 +75: Time: 0.006 0.003 192.8 75: (ns/day) (hour/ns) -75: Performance: 581.984 0.041 +75: Performance: 507.588 0.047 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 @@ -67321,18 +67371,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.8%. -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: 0.5%. +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: 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: 0.004 0.002 191.5 +75: Time: 0.004 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 665.471 0.036 +75: Performance: 651.019 0.037 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 @@ -67385,20 +67435,19 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 5.2%. +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 0.7%. 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: 2.9%. -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: 0.4%. 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: 0.005 0.003 190.6 +75: Time: 0.004 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 567.587 0.042 +75: Performance: 678.293 0.035 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 @@ -67452,19 +67501,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.4%. -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: 1.3%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 4.2%. +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: 2.2%. +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: 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: 0.004 0.002 190.9 +75: Time: 0.004 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 748.872 0.032 +75: Performance: 633.122 0.038 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: @@ -67518,19 +67568,20 @@ 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 54%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.5%. +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 55%, load imbalance is computed from this. +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: 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: 0.004 0.002 189.9 +75: Time: 0.004 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 669.484 0.036 +75: Performance: 701.263 0.034 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: @@ -67584,23 +67635,22 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 4.4%. -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: 2.3%. -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: 2.0%. +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: 1.1%. 75: 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: 0.004 0.002 190.9 +75: Time: 0.004 0.002 190.2 75: (ns/day) (hour/ns) -75: Performance: 676.023 0.036 +75: Performance: 632.537 0.038 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 (154 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (272 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]: @@ -67646,13 +67696,13 @@ 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: 0.005 0.003 192.4 +75: Time: 0.005 0.003 192.3 75: (ns/day) (hour/ns) -75: Performance: 576.538 0.042 +75: Performance: 570.875 0.042 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 @@ -67701,9 +67751,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 193.3 +75: Time: 0.004 0.002 189.6 75: (ns/day) (hour/ns) -75: Performance: 914.577 0.026 +75: Performance: 718.437 0.033 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 @@ -67758,13 +67808,13 @@ 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: 0.003 0.002 189.4 +75: Time: 0.004 0.002 189.5 75: (ns/day) (hour/ns) -75: Performance: 863.070 0.028 +75: Performance: 777.902 0.031 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 @@ -67820,13 +67870,13 @@ 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: 0.003 0.002 188.9 +75: Time: 0.004 0.002 189.8 75: (ns/day) (hour/ns) -75: Performance: 826.038 0.029 +75: Performance: 708.318 0.034 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: @@ -67886,9 +67936,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 189.9 +75: Time: 0.004 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 777.607 0.031 +75: Performance: 775.893 0.031 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: @@ -67944,16 +67994,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.003 0.002 190.8 +75: Time: 0.004 0.002 190.2 75: (ns/day) (hour/ns) -75: Performance: 862.104 0.028 +75: Performance: 797.539 0.030 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 (285 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (355 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]: @@ -68009,13 +68059,13 @@ 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: 0.005 0.003 192.2 +75: Time: 0.005 0.003 192.0 75: (ns/day) (hour/ns) -75: Performance: 580.914 0.041 +75: Performance: 559.952 0.043 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 @@ -68070,13 +68120,13 @@ 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: 0.004 0.002 189.7 +75: Time: 0.004 0.002 190.4 75: (ns/day) (hour/ns) -75: Performance: 749.920 0.032 +75: Performance: 683.713 0.035 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 @@ -68137,9 +68187,9 @@ 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: 0.003 0.002 189.0 75: (ns/day) (hour/ns) -75: Performance: 691.929 0.035 +75: Performance: 811.779 0.030 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 @@ -68201,9 +68251,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 186.3 +75: Time: 0.004 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 699.988 0.034 +75: Performance: 700.864 0.034 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: @@ -68261,13 +68311,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 189.9 +75: Time: 0.004 0.002 189.5 75: (ns/day) (hour/ns) -75: Performance: 760.896 0.032 +75: Performance: 620.683 0.039 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: @@ -68325,16 +68375,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % 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: 0.004 0.002 188.3 +75: Time: 0.004 0.002 190.1 75: (ns/day) (hour/ns) -75: Performance: 690.611 0.035 +75: Performance: 695.484 0.035 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 (325 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (368 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]: @@ -68380,13 +68430,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % 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: 0.005 0.003 192.0 +75: Time: 0.004 0.002 193.4 75: (ns/day) (hour/ns) -75: Performance: 514.755 0.047 +75: Performance: 677.845 0.035 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 @@ -68431,13 +68481,13 @@ 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: 0.004 0.002 192.1 +75: Time: 0.004 0.002 191.1 75: (ns/day) (hour/ns) -75: Performance: 661.150 0.036 +75: Performance: 650.538 0.037 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 @@ -68484,13 +68534,13 @@ 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: 0.004 0.002 190.8 +75: Time: 0.003 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 754.697 0.032 +75: Performance: 916.414 0.026 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 @@ -68538,13 +68588,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 189.8 +75: Time: 0.003 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 768.729 0.031 +75: Performance: 867.079 0.028 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: @@ -68592,13 +68642,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.004 0.002 189.2 +75: Time: 0.003 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 748.326 0.032 +75: Performance: 898.111 0.027 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: @@ -68646,16 +68696,16 @@ 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: 0.004 0.002 190.1 +75: Time: 0.004 0.002 189.7 75: (ns/day) (hour/ns) -75: Performance: 694.073 0.035 +75: Performance: 675.430 0.036 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 (111 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (300 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]: @@ -68701,13 +68751,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 87 % of the run time was 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 0.003 193.1 +75: Time: 0.034 0.023 147.9 75: (ns/day) (hour/ns) -75: Performance: 575.192 0.042 +75: Performance: 64.216 0.374 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 @@ -68752,13 +68802,13 @@ 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: 0.004 0.002 191.6 +75: Time: 0.004 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 672.334 0.036 +75: Performance: 686.035 0.035 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 @@ -68805,13 +68855,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 59 % of the run time was 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: 0.980 0.514 190.7 75: (ns/day) (hour/ns) -75: Performance: 906.636 0.026 +75: Performance: 2.858 8.398 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 @@ -68859,13 +68909,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.005 0.003 189.0 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 578.949 0.041 +75: Performance: 624.363 0.038 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: @@ -68913,13 +68963,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % 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: 0.005 0.003 190.6 +75: Time: 0.004 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 528.602 0.045 +75: Performance: 685.729 0.035 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: @@ -68967,16 +69017,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 189.0 +75: Time: 0.004 0.002 189.3 75: (ns/day) (hour/ns) -75: Performance: 621.780 0.039 +75: Performance: 706.612 0.034 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 (340 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1426 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]: @@ -69026,13 +69076,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % 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: 0.006 0.003 192.4 +75: Time: 0.005 0.003 192.2 75: (ns/day) (hour/ns) -75: Performance: 454.690 0.053 +75: Performance: 549.955 0.044 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 @@ -69081,13 +69131,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 42 % 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: 0.013 0.007 193.2 +75: Time: 0.004 0.002 190.2 75: (ns/day) (hour/ns) -75: Performance: 215.741 0.111 +75: Performance: 674.986 0.036 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 @@ -69146,13 +69196,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % 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 0.002 190.7 +75: Time: 0.007 0.005 133.8 75: (ns/day) (hour/ns) -75: Performance: 839.204 0.029 +75: Performance: 290.532 0.083 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 @@ -69212,13 +69262,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 41 % of the run time was 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 0.003 161.3 +75: Time: 0.008 0.004 194.5 75: (ns/day) (hour/ns) -75: Performance: 478.604 0.050 +75: Performance: 364.640 0.066 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: @@ -69282,9 +69332,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 190.1 +75: Time: 0.005 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 745.654 0.032 +75: Performance: 619.809 0.039 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: @@ -69344,16 +69394,16 @@ 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: 0.004 0.002 186.3 +75: Time: 0.003 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 778.639 0.031 +75: Performance: 820.483 0.029 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 (706 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (427 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]: @@ -69413,13 +69463,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 63 % of the run time was 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 0.002 191.7 +75: Time: 0.012 0.006 194.5 75: (ns/day) (hour/ns) -75: Performance: 624.775 0.038 +75: Performance: 229.492 0.105 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 @@ -69478,13 +69528,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % 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: 0.004 0.002 190.5 +75: Time: 0.004 0.002 189.5 75: (ns/day) (hour/ns) -75: Performance: 767.484 0.031 +75: Performance: 668.358 0.036 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 @@ -69545,13 +69595,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % 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: 0.003 0.002 190.6 +75: Time: 0.004 0.002 189.6 75: (ns/day) (hour/ns) -75: Performance: 849.386 0.028 +75: Performance: 689.644 0.035 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 @@ -69613,13 +69663,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 189.3 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 677.026 0.035 +75: Performance: 672.591 0.036 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: @@ -69681,13 +69731,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % 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: 0.005 0.003 190.7 +75: Time: 0.004 0.002 189.8 75: (ns/day) (hour/ns) -75: Performance: 559.647 0.043 +75: Performance: 665.686 0.036 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: @@ -69749,16 +69799,16 @@ 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: 0.004 0.002 190.2 +75: Time: 0.004 0.002 190.5 75: (ns/day) (hour/ns) -75: Performance: 767.197 0.031 +75: Performance: 667.996 0.036 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 (627 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (208 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]: @@ -69808,13 +69858,13 @@ 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: 0.005 0.003 190.8 +75: Time: 0.005 0.003 191.3 75: (ns/day) (hour/ns) -75: Performance: 556.764 0.043 +75: Performance: 561.560 0.043 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 @@ -69863,13 +69913,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 60 % of the run time was 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 0.002 190.8 +75: Time: 0.023 0.012 198.1 75: (ns/day) (hour/ns) -75: Performance: 690.147 0.035 +75: Performance: 127.087 0.189 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 @@ -69920,13 +69970,13 @@ 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: 0.003 0.002 190.4 +75: Time: 0.003 0.002 188.3 75: (ns/day) (hour/ns) -75: Performance: 871.309 0.028 +75: Performance: 812.636 0.030 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 @@ -69982,9 +70032,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 189.8 +75: Time: 0.004 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 691.269 0.035 +75: Performance: 710.605 0.034 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: @@ -70036,13 +70086,13 @@ 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: 0.004 0.002 189.6 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 675.171 0.036 +75: Performance: 714.686 0.034 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: @@ -70094,16 +70144,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 52 % 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: 0.005 0.003 191.7 +75: Time: 0.004 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 521.157 0.046 +75: Performance: 751.934 0.032 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 (169 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (616 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]: @@ -70153,13 +70203,13 @@ 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: 0.005 0.003 191.9 +75: Time: 0.005 0.003 192.4 75: (ns/day) (hour/ns) -75: Performance: 561.330 0.043 +75: Performance: 537.082 0.045 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 @@ -70208,13 +70258,13 @@ 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: 0.004 0.002 190.2 +75: Time: 0.004 0.002 189.6 75: (ns/day) (hour/ns) -75: Performance: 722.227 0.033 +75: Performance: 711.015 0.034 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 @@ -70265,13 +70315,13 @@ 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: 0.003 0.002 190.1 +75: Time: 0.004 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 853.682 0.028 +75: Performance: 751.888 0.032 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 @@ -70323,13 +70373,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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 0.002 189.9 +75: Time: 0.004 0.018 21.2 75: (ns/day) (hour/ns) -75: Performance: 752.301 0.032 +75: Performance: 81.460 0.295 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: @@ -70381,13 +70431,13 @@ 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: 0.004 0.002 189.2 +75: Time: 0.004 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 684.168 0.035 +75: Performance: 626.969 0.038 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: @@ -70439,16 +70489,16 @@ 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: 0.003 0.002 191.5 +75: Time: 0.004 0.002 188.4 75: (ns/day) (hour/ns) -75: Performance: 936.759 0.026 +75: Performance: 672.444 0.036 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 (589 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (327 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]: @@ -70494,13 +70544,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % 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: 0.005 0.002 191.8 +75: Time: 0.006 0.017 33.1 75: (ns/day) (hour/ns) -75: Performance: 607.733 0.039 +75: Performance: 86.950 0.276 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 @@ -70549,9 +70599,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 191.7 +75: Time: 0.005 0.002 190.4 75: (ns/day) (hour/ns) -75: Performance: 745.023 0.032 +75: Performance: 613.941 0.039 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 @@ -70610,9 +70660,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 190.2 +75: Time: 0.004 0.002 191.3 75: (ns/day) (hour/ns) -75: Performance: 906.370 0.026 +75: Performance: 799.091 0.030 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 @@ -70668,13 +70718,13 @@ 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: 0.003 0.002 190.9 +75: Time: 0.003 0.002 192.7 75: (ns/day) (hour/ns) -75: Performance: 913.967 0.026 +75: Performance: 937.543 0.026 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: @@ -70734,9 +70784,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 191.1 +75: Time: 0.004 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 830.885 0.029 +75: Performance: 643.572 0.037 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: @@ -70792,16 +70842,16 @@ 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: 0.004 0.002 189.9 +75: Time: 0.004 0.002 191.1 75: (ns/day) (hour/ns) -75: Performance: 715.059 0.034 +75: Performance: 736.033 0.033 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 (245 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (369 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]: @@ -70857,13 +70907,13 @@ 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: 0.005 0.002 193.0 +75: Time: 0.005 0.003 192.1 75: (ns/day) (hour/ns) -75: Performance: 591.483 0.041 +75: Performance: 579.303 0.041 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 @@ -70922,9 +70972,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 191.1 +75: Time: 0.004 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 689.297 0.035 +75: Performance: 722.947 0.033 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 @@ -70981,13 +71031,13 @@ 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: 0.003 0.002 190.8 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 879.331 0.027 +75: Performance: 765.624 0.031 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 @@ -71045,13 +71095,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.003 0.002 191.2 +75: Time: 0.004 0.002 192.1 75: (ns/day) (hour/ns) -75: Performance: 808.053 0.030 +75: Performance: 658.394 0.036 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: @@ -71109,13 +71159,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 191.7 +75: Time: 0.004 0.002 191.5 75: (ns/day) (hour/ns) -75: Performance: 781.256 0.031 +75: Performance: 691.463 0.035 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: @@ -71177,12 +71227,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 191.1 +75: Time: 0.004 0.002 191.5 75: (ns/day) (hour/ns) -75: Performance: 773.555 0.031 +75: Performance: 720.832 0.033 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 (174 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (358 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]: @@ -71228,13 +71278,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % 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: 0.004 0.002 193.1 +75: Time: 0.005 0.003 193.7 75: (ns/day) (hour/ns) -75: Performance: 632.862 0.038 +75: Performance: 529.579 0.045 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 @@ -71279,13 +71329,13 @@ 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: 0.004 0.002 191.5 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 726.957 0.033 +75: Performance: 662.679 0.036 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 @@ -71332,13 +71382,13 @@ 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: 0.004 0.002 191.8 +75: Time: 0.004 0.002 191.1 75: (ns/day) (hour/ns) -75: Performance: 762.827 0.031 +75: Performance: 775.210 0.031 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 @@ -71386,13 +71436,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % 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: 0.004 0.002 190.2 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 738.459 0.033 +75: Performance: 717.474 0.033 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: @@ -71444,9 +71494,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 192.2 +75: Time: 0.004 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 740.812 0.032 +75: Performance: 648.962 0.037 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: @@ -71498,12 +71548,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 191.9 +75: Time: 0.004 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 811.031 0.030 +75: Performance: 744.078 0.032 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 (419 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (339 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]: @@ -71556,15 +71606,15 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.3%. -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: 0.2%. +75: Average load imbalance: 0.7%. +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: 0.5%. 75: 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.003 193.4 +75: Time: 0.006 0.015 41.9 75: (ns/day) (hour/ns) -75: Performance: 530.880 0.045 +75: Performance: 95.574 0.251 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 @@ -71616,18 +71666,18 @@ 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 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 67%, 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: 7 % 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: 0.006 0.003 191.0 +75: Time: 0.005 0.003 190.6 75: (ns/day) (hour/ns) -75: Performance: 485.124 0.049 +75: Performance: 520.452 0.046 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 @@ -71688,16 +71738,22 @@ 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 62%, 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: 85.4%. +75: The balanceable part of the MD step is 26%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 22.3%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 22.3 % 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: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.002 191.5 +75: Time: 0.053 0.027 199.0 75: (ns/day) (hour/ns) -75: Performance: 612.294 0.039 +75: Performance: 55.267 0.434 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 @@ -71760,15 +71816,15 @@ 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 61%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.8%. +75: Average load imbalance: 2.0%. +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: 1.3%. 75: 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 192.6 +75: Time: 0.005 0.002 192.4 75: (ns/day) (hour/ns) -75: Performance: 629.853 0.038 +75: Performance: 589.023 0.041 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: @@ -71830,17 +71886,16 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 4.4%. +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 61%, 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: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 192.5 +75: Time: 0.006 0.003 191.6 75: (ns/day) (hour/ns) -75: Performance: 633.936 0.038 +75: Performance: 469.504 0.051 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: @@ -71903,18 +71958,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.0%. +75: Average load imbalance: 0.4%. 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: 0.0%. +75: Part of the total run time spent waiting due to load imbalance: 0.3%. 75: 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 191.5 +75: Time: 0.006 0.003 191.5 75: (ns/day) (hour/ns) -75: Performance: 626.108 0.038 +75: Performance: 479.890 0.050 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 (400 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (536 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]: @@ -71977,15 +72032,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.2%. -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: 0.1%. +75: Average load imbalance: 0.3%. +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: 0.2%. 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: 0.005 0.003 193.4 +75: Time: 0.008 0.004 193.6 75: (ns/day) (hour/ns) -75: Performance: 538.067 0.045 +75: Performance: 345.994 0.069 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 @@ -72047,15 +72105,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.1%. +75: Average load imbalance: 1.4%. 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: 0.0%. +75: Part of the total run time spent waiting due to load imbalance: 0.9%. +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: 0.005 0.002 189.7 +75: Time: 0.006 0.003 191.4 75: (ns/day) (hour/ns) -75: Performance: 595.658 0.040 +75: Performance: 469.719 0.051 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 @@ -72119,18 +72180,18 @@ 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: 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: Average load imbalance: 0.7%. +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: 0.4%. 75: 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: 0.005 0.003 191.8 +75: Time: 0.006 0.003 191.1 75: (ns/day) (hour/ns) -75: Performance: 584.247 0.041 +75: Performance: 456.138 0.053 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 @@ -72195,18 +72256,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.7%. -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: 0.4%. +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: 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: 0.005 0.003 185.4 +75: Time: 0.006 0.003 191.8 75: (ns/day) (hour/ns) -75: Performance: 509.477 0.047 +75: Performance: 459.095 0.052 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: @@ -72271,18 +72332,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.3%. -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: 0.2%. +75: Average load imbalance: 2.9%. +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: 1.8%. 75: 75: -75: NOTE: 7 % 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: 0.005 0.003 191.1 +75: Time: 0.009 0.005 193.5 75: (ns/day) (hour/ns) -75: Performance: 512.827 0.047 +75: Performance: 318.838 0.075 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: @@ -72347,21 +72408,21 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.7%. +75: Average load imbalance: 0.8%. 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: 0.4%. +75: Part of the total run time spent waiting due to load imbalance: 0.5%. 75: 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: 0.005 0.003 191.0 +75: Time: 0.007 0.004 190.9 75: (ns/day) (hour/ns) -75: Performance: 522.283 0.046 +75: Performance: 393.008 0.061 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 (113 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (235 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]: @@ -72407,13 +72468,10 @@ 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: 0.006 0.003 187.4 +75: Time: 0.047 0.024 198.1 75: (ns/day) (hour/ns) -75: Performance: 459.969 0.052 +75: Performance: 62.309 0.385 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 @@ -72458,13 +72516,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 12 % 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: 0.006 0.003 186.9 +75: Time: 0.006 0.003 188.2 75: (ns/day) (hour/ns) -75: Performance: 485.430 0.049 +75: Performance: 453.352 0.053 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 @@ -72519,13 +72577,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % 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: 0.004 0.002 186.6 +75: Time: 0.005 0.003 189.0 75: (ns/day) (hour/ns) -75: Performance: 625.695 0.038 +75: Performance: 521.775 0.046 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 @@ -72581,13 +72639,10 @@ 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: 0.005 0.003 188.8 +75: Time: 0.006 0.003 188.1 75: (ns/day) (hour/ns) -75: Performance: 565.114 0.042 +75: Performance: 453.151 0.053 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: @@ -72643,13 +72698,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % 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: 0.005 0.003 190.0 +75: Time: 0.006 0.003 188.7 75: (ns/day) (hour/ns) -75: Performance: 532.670 0.045 +75: Performance: 455.076 0.053 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: @@ -72705,13 +72760,16 @@ 75: 75: Writing final coordinates. 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: 0.004 0.002 190.7 +75: Time: 0.006 0.003 188.6 75: (ns/day) (hour/ns) -75: Performance: 669.339 0.036 +75: Performance: 481.146 0.050 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 (218 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (375 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]: @@ -72767,13 +72825,10 @@ 75: 75: Writing final coordinates. 75: -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: 0.008 0.004 191.8 +75: Time: 0.015 0.008 195.0 75: (ns/day) (hour/ns) -75: Performance: 339.128 0.071 +75: Performance: 185.381 0.129 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 @@ -72828,13 +72883,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % 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: 0.007 0.004 184.6 +75: Time: 0.006 0.003 189.1 75: (ns/day) (hour/ns) -75: Performance: 369.263 0.065 +75: Performance: 457.901 0.052 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 @@ -72891,13 +72946,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % 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: 0.005 0.003 185.0 +75: Time: 0.006 0.003 189.7 75: (ns/day) (hour/ns) -75: Performance: 581.188 0.041 +75: Performance: 499.521 0.048 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 @@ -72955,13 +73010,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % 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: 0.005 0.003 190.2 +75: Time: 0.030 0.015 196.8 75: (ns/day) (hour/ns) -75: Performance: 570.082 0.042 +75: Performance: 96.222 0.249 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: @@ -73023,9 +73078,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.003 190.3 +75: Time: 0.006 0.003 189.8 75: (ns/day) (hour/ns) -75: Performance: 512.891 0.047 +75: Performance: 487.138 0.049 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: @@ -73084,12 +73139,12 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.016 0.008 190.2 +75: Time: 0.005 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 178.739 0.134 +75: Performance: 612.568 0.039 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 (560 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (359 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]: @@ -73135,13 +73190,10 @@ 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: 0.007 0.004 191.4 +75: Time: 0.006 0.003 191.5 75: (ns/day) (hour/ns) -75: Performance: 412.577 0.058 +75: Performance: 476.660 0.050 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 @@ -73186,13 +73238,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % 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: 0.006 0.003 191.3 +75: Time: 0.006 0.003 190.0 75: (ns/day) (hour/ns) -75: Performance: 432.960 0.055 +75: Performance: 495.065 0.048 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 @@ -73239,13 +73291,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % 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: 0.005 0.003 189.4 +75: Time: 0.047 0.024 198.1 75: (ns/day) (hour/ns) -75: Performance: 531.269 0.045 +75: Performance: 62.136 0.386 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 @@ -73297,9 +73349,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 190.1 +75: Time: 0.006 0.003 189.8 75: (ns/day) (hour/ns) -75: Performance: 502.004 0.048 +75: Performance: 470.993 0.051 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: @@ -73347,10 +73399,13 @@ 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: 0.017 0.008 195.9 +75: Time: 0.006 0.015 41.7 75: (ns/day) (hour/ns) -75: Performance: 173.126 0.139 +75: Performance: 95.385 0.252 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: @@ -73398,16 +73453,13 @@ 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: 0.005 0.003 189.2 +75: Time: 0.006 0.011 52.5 75: (ns/day) (hour/ns) -75: Performance: 559.215 0.043 +75: Performance: 130.908 0.183 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 (170 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (371 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]: @@ -73453,13 +73505,10 @@ 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: 0.007 0.003 191.5 +75: Time: 0.025 0.013 197.2 75: (ns/day) (hour/ns) -75: Performance: 432.231 0.056 +75: Performance: 117.390 0.204 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 @@ -73505,9 +73554,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.003 191.9 +75: Time: 0.023 0.012 196.1 75: (ns/day) (hour/ns) -75: Performance: 581.929 0.041 +75: Performance: 124.893 0.192 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 @@ -73562,13 +73611,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % of the run time was spent communicating energies, +75: NOTE: 81 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 190.6 +75: Time: 0.036 0.018 197.5 75: (ns/day) (hour/ns) -75: Performance: 485.449 0.049 +75: Performance: 81.283 0.295 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 @@ -73624,13 +73673,10 @@ 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: 0.009 0.006 152.1 +75: Time: 0.032 0.016 197.3 75: (ns/day) (hour/ns) -75: Performance: 251.289 0.096 +75: Performance: 91.388 0.263 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: @@ -73686,13 +73732,13 @@ 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: 0.007 0.004 192.8 +75: Time: 0.071 0.036 198.6 75: (ns/day) (hour/ns) -75: Performance: 386.075 0.062 +75: Performance: 41.252 0.582 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: @@ -73748,16 +73794,13 @@ 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: 0.006 0.003 189.9 +75: Time: 0.015 0.015 97.1 75: (ns/day) (hour/ns) -75: Performance: 462.994 0.052 +75: Performance: 96.247 0.249 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 (303 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (411 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]: @@ -73809,13 +73852,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 64 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.009 0.005 190.9 +75: Time: 0.051 0.025 198.3 75: (ns/day) (hour/ns) -75: Performance: 321.778 0.075 +75: Performance: 57.660 0.416 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 @@ -73866,13 +73909,10 @@ 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: 0.008 0.004 191.1 +75: Time: 0.031 0.016 197.2 75: (ns/day) (hour/ns) -75: Performance: 373.993 0.064 +75: Performance: 92.887 0.258 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 @@ -73933,13 +73973,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % 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: 0.009 0.005 191.8 +75: Time: 0.047 0.024 198.1 75: (ns/day) (hour/ns) -75: Performance: 314.878 0.076 +75: Performance: 61.627 0.389 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 @@ -74001,10 +74041,13 @@ 75: 75: Writing final coordinates. 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: 0.006 0.003 193.2 +75: Time: 0.047 0.024 198.1 75: (ns/day) (hour/ns) -75: Performance: 438.789 0.055 +75: Performance: 61.488 0.390 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: @@ -74066,10 +74109,13 @@ 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: 0.006 0.003 191.8 +75: Time: 0.009 0.005 192.0 75: (ns/day) (hour/ns) -75: Performance: 473.037 0.051 +75: Performance: 321.921 0.075 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: @@ -74131,13 +74177,16 @@ 75: 75: Writing final coordinates. 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: 0.007 0.003 192.9 +75: Time: 0.009 0.004 191.5 75: (ns/day) (hour/ns) -75: Performance: 427.048 0.056 +75: Performance: 329.030 0.073 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 (345 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (424 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]: @@ -74184,9 +74233,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.003 192.3 +75: Time: 0.007 0.019 34.2 75: (ns/day) (hour/ns) -75: Performance: 532.877 0.045 +75: Performance: 75.867 0.316 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 @@ -74232,9 +74281,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.003 191.4 +75: Time: 0.006 0.003 191.2 75: (ns/day) (hour/ns) -75: Performance: 552.346 0.043 +75: Performance: 500.597 0.048 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 @@ -74281,13 +74330,10 @@ 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: 0.006 0.003 190.1 +75: Time: 0.005 0.003 191.4 75: (ns/day) (hour/ns) -75: Performance: 477.973 0.050 +75: Performance: 549.317 0.044 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 @@ -74336,9 +74382,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.133 0.066 199.6 +75: Time: 0.006 0.003 192.2 75: (ns/day) (hour/ns) -75: Performance: 22.091 1.086 +75: Performance: 508.216 0.047 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: @@ -74386,13 +74432,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 77 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.008 0.004 189.1 +75: Time: 0.047 0.024 198.0 75: (ns/day) (hour/ns) -75: Performance: 363.886 0.066 +75: Performance: 61.448 0.391 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: @@ -74440,22 +74486,22 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 85 % of the run time was 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 0.011 196.6 +75: Time: 0.047 0.024 198.1 75: (ns/day) (hour/ns) -75: Performance: 131.384 0.183 +75: Performance: 61.525 0.390 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 (440 ms) -75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (7141 ms total) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (383 ms) +75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (9304 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 22 tests from 1 test suite ran. (7252 ms total) +75: [==========] 22 tests from 1 test suite ran. (9470 ms total) 75: [ PASSED ] 22 tests. -75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 7.28 sec +75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 9.55 sec test 76 Start 76: MdrunMpiCoordinationConstraintsTestsOneRank @@ -74521,9 +74567,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.7 +76: Time: 0.002 0.003 96.8 76: (ns/day) (hour/ns) -76: Performance: 716.681 0.033 +76: Performance: 584.164 0.041 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 @@ -74579,9 +74625,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.5 +76: Time: 0.014 0.015 99.4 76: (ns/day) (hour/ns) -76: Performance: 855.282 0.028 +76: Performance: 101.192 0.237 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 @@ -74647,9 +74693,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.010 0.010 99.1 76: (ns/day) (hour/ns) -76: Performance: 717.015 0.033 +76: Performance: 145.713 0.165 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 @@ -74716,9 +74762,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.004 0.004 97.6 76: (ns/day) (hour/ns) -76: Performance: 853.386 0.028 +76: Performance: 370.740 0.065 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: @@ -74785,9 +74831,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.0 +76: Time: 0.003 0.003 96.7 76: (ns/day) (hour/ns) -76: Performance: 816.405 0.029 +76: Performance: 564.364 0.043 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: @@ -74854,12 +74900,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.5 +76: Time: 0.002 0.002 95.4 76: (ns/day) (hour/ns) -76: Performance: 707.382 0.034 +76: Performance: 823.719 0.029 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 (2392 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4147 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]: @@ -74916,9 +74962,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.6 +76: Time: 0.004 0.004 97.6 76: (ns/day) (hour/ns) -76: Performance: 652.053 0.037 +76: Performance: 371.254 0.065 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 @@ -74974,9 +75020,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.1 +76: Time: 0.003 0.004 97.3 76: (ns/day) (hour/ns) -76: Performance: 790.326 0.030 +76: Performance: 409.097 0.059 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 @@ -75034,9 +75080,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.0 +76: Time: 0.001 0.002 94.8 76: (ns/day) (hour/ns) -76: Performance: 845.655 0.028 +76: Performance: 930.463 0.026 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 @@ -75095,9 +75141,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.003 0.003 96.9 76: (ns/day) (hour/ns) -76: Performance: 676.765 0.035 +76: Performance: 437.449 0.055 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: @@ -75156,9 +75202,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.3 +76: Time: 0.004 0.004 97.2 76: (ns/day) (hour/ns) -76: Performance: 631.532 0.038 +76: Performance: 407.716 0.059 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: @@ -75217,12 +75263,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.1 +76: Time: 0.003 0.003 97.4 76: (ns/day) (hour/ns) -76: Performance: 766.148 0.031 +76: Performance: 457.526 0.052 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 (2407 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2483 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]: @@ -75275,9 +75321,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.5 +76: Time: 0.002 0.002 96.8 76: (ns/day) (hour/ns) -76: Performance: 687.720 0.035 +76: Performance: 600.389 0.040 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 @@ -75329,9 +75375,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.0 +76: Time: 0.011 0.011 99.2 76: (ns/day) (hour/ns) -76: Performance: 847.983 0.028 +76: Performance: 136.152 0.176 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 @@ -75393,9 +75439,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.002 0.002 95.4 76: (ns/day) (hour/ns) -76: Performance: 924.459 0.026 +76: Performance: 928.499 0.026 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 @@ -75458,9 +75504,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.006 0.006 98.2 76: (ns/day) (hour/ns) -76: Performance: 842.993 0.028 +76: Performance: 254.833 0.094 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: @@ -75523,9 +75569,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.9 +76: Time: 0.002 0.002 95.2 76: (ns/day) (hour/ns) -76: Performance: 611.231 0.039 +76: Performance: 824.380 0.029 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: @@ -75588,12 +75634,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.002 95.5 +76: Time: 0.002 0.002 96.2 76: (ns/day) (hour/ns) -76: Performance: 937.115 0.026 +76: Performance: 706.490 0.034 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 (2347 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3545 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]: @@ -75646,9 +75692,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.005 98.1 +76: Time: 0.002 0.003 96.5 76: (ns/day) (hour/ns) -76: Performance: 274.255 0.088 +76: Performance: 575.488 0.042 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 @@ -75700,9 +75746,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.005 0.005 97.5 76: (ns/day) (hour/ns) -76: Performance: 894.265 0.027 +76: Performance: 311.739 0.077 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 @@ -75756,9 +75802,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.5 +76: Time: 0.002 0.002 95.2 76: (ns/day) (hour/ns) -76: Performance: 866.713 0.028 +76: Performance: 817.923 0.029 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 @@ -75813,9 +75859,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.4 +76: Time: 0.002 0.002 90.4 76: (ns/day) (hour/ns) -76: Performance: 899.488 0.027 +76: Performance: 802.579 0.030 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: @@ -75870,9 +75916,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.5 +76: Time: 0.002 0.002 95.8 76: (ns/day) (hour/ns) -76: Performance: 598.058 0.040 +76: Performance: 726.228 0.033 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: @@ -75927,12 +75973,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.6 +76: Time: 0.002 0.002 95.4 76: (ns/day) (hour/ns) -76: Performance: 598.523 0.040 +76: Performance: 771.521 0.031 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 (2499 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3716 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]: @@ -75985,9 +76031,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.8 +76: Time: 0.002 0.007 29.0 76: (ns/day) (hour/ns) -76: Performance: 726.828 0.033 +76: Performance: 200.468 0.120 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 @@ -76039,9 +76085,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.7 +76: Time: 0.002 0.002 95.9 76: (ns/day) (hour/ns) -76: Performance: 589.982 0.041 +76: Performance: 899.882 0.027 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 @@ -76095,9 +76141,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.0 +76: Time: 0.001 0.002 94.3 76: (ns/day) (hour/ns) -76: Performance: 891.935 0.027 +76: Performance: 948.221 0.025 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 @@ -76152,9 +76198,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 96.7 +76: Time: 0.002 0.002 95.7 76: (ns/day) (hour/ns) -76: Performance: 544.414 0.044 +76: Performance: 769.017 0.031 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: @@ -76209,9 +76255,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.5 +76: Time: 0.010 0.010 98.9 76: (ns/day) (hour/ns) -76: Performance: 628.825 0.038 +76: Performance: 142.382 0.169 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: @@ -76266,12 +76312,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.7 +76: Time: 0.002 0.002 94.5 76: (ns/day) (hour/ns) -76: Performance: 805.306 0.030 +76: Performance: 796.148 0.030 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 (2347 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4431 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]: @@ -76324,9 +76370,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.2 +76: Time: 0.003 0.003 97.8 76: (ns/day) (hour/ns) -76: Performance: 667.381 0.036 +76: Performance: 468.415 0.051 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 @@ -76378,9 +76424,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.0 +76: Time: 0.002 0.003 97.8 76: (ns/day) (hour/ns) -76: Performance: 750.926 0.032 +76: Performance: 578.568 0.041 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 @@ -76442,9 +76488,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.3 +76: Time: 0.002 0.002 96.9 76: (ns/day) (hour/ns) -76: Performance: 907.571 0.026 +76: Performance: 616.491 0.039 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 @@ -76507,9 +76553,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.0 +76: Time: 0.002 0.003 97.3 76: (ns/day) (hour/ns) -76: Performance: 629.403 0.038 +76: Performance: 580.148 0.041 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: @@ -76574,7 +76620,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.002 96.8 76: (ns/day) (hour/ns) -76: Performance: 813.387 0.030 +76: Performance: 719.948 0.033 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: @@ -76637,12 +76683,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.6 +76: Time: 0.003 0.003 97.9 76: (ns/day) (hour/ns) -76: Performance: 776.284 0.031 +76: Performance: 422.856 0.057 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 (2403 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (3243 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]: @@ -76695,9 +76741,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.5 +76: Time: 0.004 0.004 98.3 76: (ns/day) (hour/ns) -76: Performance: 542.784 0.044 +76: Performance: 347.095 0.069 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 @@ -76749,9 +76795,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.3 +76: Time: 0.002 0.010 19.4 76: (ns/day) (hour/ns) -76: Performance: 628.504 0.038 +76: Performance: 144.486 0.166 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 @@ -76805,9 +76851,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.3 +76: Time: 0.014 0.014 99.4 76: (ns/day) (hour/ns) -76: Performance: 909.447 0.026 +76: Performance: 104.834 0.229 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 @@ -76862,9 +76908,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.7 +76: Time: 0.002 0.002 96.2 76: (ns/day) (hour/ns) -76: Performance: 562.560 0.043 +76: Performance: 743.315 0.032 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: @@ -76919,9 +76965,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.1 +76: Time: 0.003 0.004 97.9 76: (ns/day) (hour/ns) -76: Performance: 744.933 0.032 +76: Performance: 415.723 0.058 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: @@ -76976,12 +77022,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.7 +76: Time: 0.002 0.002 96.8 76: (ns/day) (hour/ns) -76: Performance: 897.653 0.027 +76: Performance: 665.578 0.036 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 (2424 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3982 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]: @@ -77038,9 +77084,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 96.3 +76: Time: 0.004 0.004 98.7 76: (ns/day) (hour/ns) -76: Performance: 529.215 0.045 +76: Performance: 369.097 0.065 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 @@ -77096,9 +77142,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.3 +76: Time: 0.003 0.003 98.4 76: (ns/day) (hour/ns) -76: Performance: 540.545 0.044 +76: Performance: 562.098 0.043 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 @@ -77164,9 +77210,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.9 +76: Time: 0.002 0.002 98.2 76: (ns/day) (hour/ns) -76: Performance: 850.911 0.028 +76: Performance: 678.330 0.035 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 @@ -77233,9 +77279,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.9 +76: Time: 0.002 0.002 98.3 76: (ns/day) (hour/ns) -76: Performance: 692.669 0.035 +76: Performance: 826.814 0.029 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: @@ -77302,9 +77348,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 98.5 +76: Time: 0.006 0.006 99.2 76: (ns/day) (hour/ns) -76: Performance: 638.734 0.038 +76: Performance: 244.546 0.098 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: @@ -77371,12 +77417,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.004 98.7 +76: Time: 0.003 0.003 98.4 76: (ns/day) (hour/ns) -76: Performance: 419.117 0.057 +76: Performance: 576.133 0.042 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 (2357 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2451 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]: @@ -77429,9 +77475,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.003 98.0 +76: Time: 0.010 0.010 99.5 76: (ns/day) (hour/ns) -76: Performance: 580.421 0.041 +76: Performance: 140.682 0.171 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 @@ -77483,9 +77529,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.5 +76: Time: 0.002 0.002 98.2 76: (ns/day) (hour/ns) -76: Performance: 709.909 0.034 +76: Performance: 787.800 0.030 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 @@ -77547,9 +77593,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.7 +76: Time: 0.003 0.003 98.8 76: (ns/day) (hour/ns) -76: Performance: 747.645 0.032 +76: Performance: 483.601 0.050 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 @@ -77612,9 +77658,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.7 +76: Time: 0.002 0.010 17.9 76: (ns/day) (hour/ns) -76: Performance: 506.170 0.047 +76: Performance: 148.951 0.161 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: @@ -77677,9 +77723,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.1 +76: Time: 0.011 0.011 99.4 76: (ns/day) (hour/ns) -76: Performance: 502.372 0.048 +76: Performance: 135.044 0.178 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: @@ -77742,12 +77788,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.8 +76: Time: 0.002 0.002 98.1 76: (ns/day) (hour/ns) -76: Performance: 711.878 0.034 +76: Performance: 624.174 0.038 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 (2361 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3441 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]: @@ -77800,9 +77846,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.6 +76: Time: 0.011 0.011 99.0 76: (ns/day) (hour/ns) -76: Performance: 465.935 0.052 +76: Performance: 130.901 0.183 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 @@ -77854,9 +77900,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 98.0 +76: Time: 0.007 0.007 98.5 76: (ns/day) (hour/ns) -76: Performance: 639.198 0.038 +76: Performance: 212.346 0.113 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 @@ -77910,9 +77956,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.003 98.1 +76: Time: 0.011 0.011 99.5 76: (ns/day) (hour/ns) -76: Performance: 580.039 0.041 +76: Performance: 137.455 0.175 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 @@ -77967,9 +78013,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.7 +76: Time: 0.004 0.004 98.7 76: (ns/day) (hour/ns) -76: Performance: 656.570 0.037 +76: Performance: 342.103 0.070 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: @@ -78024,9 +78070,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 98.0 +76: Time: 0.004 0.004 98.7 76: (ns/day) (hour/ns) -76: Performance: 615.137 0.039 +76: Performance: 343.591 0.070 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: @@ -78081,18 +78127,18 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.9 +76: Time: 0.002 0.002 98.0 76: (ns/day) (hour/ns) -76: Performance: 651.088 0.037 +76: Performance: 592.650 0.040 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 (2257 ms) -76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (23799 ms total) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3748 ms) +76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (35192 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 1 test suite ran. (23938 ms total) +76: [==========] 10 tests from 1 test suite ran. (35370 ms total) 76: [ PASSED ] 10 tests. -76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 23.96 sec +76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 35.42 sec test 77 Start 77: MdrunMpiCoordinationConstraintsTestsTwoRanks @@ -78163,22 +78209,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.2%. -77: The balanceable part of the MD step is 45%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.1%. -77: +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: 0.6%. 77: -77: NOTE: 13 % 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: 23 % of the run time was spent communicating energies, +77: NOTE: 72 % 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: 0.007 0.004 193.5 +77: Time: 0.046 0.023 198.6 77: (ns/day) (hour/ns) -77: Performance: 418.362 0.057 +77: Performance: 64.041 0.375 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 @@ -78239,18 +78281,18 @@ 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: 2.4%. +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: 1.4%. 77: 77: -77: NOTE: 28 % of the run time was spent communicating energies, +77: NOTE: 68 % 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: 0.004 0.002 192.1 +77: Time: 0.037 0.019 198.2 77: (ns/day) (hour/ns) -77: Performance: 637.776 0.038 +77: Performance: 79.292 0.303 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 @@ -78320,19 +78362,19 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 4.3%. -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: 2.2%. +77: DLB was off during the run due to low measured imbalance. +77: Average load imbalance: 0.6%. +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: 0.3%. 77: 77: 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: 0.004 0.002 189.9 +77: Time: 0.004 0.002 190.9 77: (ns/day) (hour/ns) -77: Performance: 681.218 0.035 +77: Performance: 704.189 0.034 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 @@ -78404,18 +78446,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.6%. +77: Average load imbalance: 1.8%. 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: 1.8%. +77: Part of the total run time spent waiting due to load imbalance: 0.9%. 77: 77: -77: NOTE: 31 % of the run time was spent communicating energies, +77: NOTE: 28 % 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: 0.004 0.002 190.7 77: (ns/day) (hour/ns) -77: Performance: 671.894 0.036 +77: Performance: 689.606 0.035 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: @@ -78486,19 +78528,19 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 8.0%. -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: 4.0%. +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 51%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.6%. 77: 77: 77: NOTE: 28 % 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 0.003 192.2 +77: Time: 0.004 0.002 191.7 77: (ns/day) (hour/ns) -77: Performance: 579.466 0.041 +77: Performance: 648.313 0.037 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: @@ -78570,21 +78612,21 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.6%. -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: 1.8%. +77: Average load imbalance: 3.4%. +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: 1.7%. 77: 77: -77: NOTE: 36 % 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: 0.005 0.003 192.5 +77: Time: 0.005 0.002 191.3 77: (ns/day) (hour/ns) -77: Performance: 519.312 0.046 +77: Performance: 605.970 0.040 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 (2684 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (5864 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]: @@ -78645,19 +78687,19 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 3.5%. +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 63%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.2%. +77: Part of the total run time spent waiting due to load imbalance: 1.5%. 77: 77: -77: NOTE: 24 % of the run time was spent communicating energies, +77: NOTE: 81 % 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: 0.006 0.003 193.1 +77: Time: 0.030 0.015 197.6 77: (ns/day) (hour/ns) -77: Performance: 497.625 0.048 +77: Performance: 96.314 0.249 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 @@ -78718,18 +78760,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.5%. +77: Average load imbalance: 2.8%. 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: 0.9%. +77: Part of the total run time spent waiting due to load imbalance: 1.6%. 77: 77: -77: NOTE: 50 % 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: 0.006 0.003 193.0 +77: Time: 0.005 0.002 191.6 77: (ns/day) (hour/ns) -77: Performance: 467.101 0.051 +77: Performance: 594.308 0.040 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 @@ -78791,19 +78833,19 @@ 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 55%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.3%. +77: DLB was off during the run due to low measured imbalance. +77: Average load imbalance: 1.2%. +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: 0.7%. 77: 77: -77: NOTE: 27 % of the run time was spent communicating energies, +77: NOTE: 28 % 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: 0.004 0.002 186.1 +77: Time: 0.004 0.002 191.4 77: (ns/day) (hour/ns) -77: Performance: 687.374 0.035 +77: Performance: 632.083 0.038 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 @@ -78867,18 +78909,18 @@ 77: 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 54%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.6%. +77: Average load imbalance: 3.5%. +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: 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: 0.004 0.002 190.9 +77: Time: 0.005 0.003 191.9 77: (ns/day) (hour/ns) -77: Performance: 624.205 0.038 +77: Performance: 553.960 0.043 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: @@ -78942,18 +78984,18 @@ 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 52%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.7%. +77: Average load imbalance: 1.0%. +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: 0.5%. 77: 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: 0.004 0.002 191.1 +77: Time: 0.005 0.003 189.9 77: (ns/day) (hour/ns) -77: Performance: 642.800 0.037 +77: Performance: 575.380 0.042 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: @@ -79017,25 +79059,21 @@ 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 50%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.1%. -77: +77: Average load imbalance: 7.4%. +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: 3.9%. 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: 29 % 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: 0.005 0.002 192.0 +77: Time: 0.004 0.002 192.3 77: (ns/day) (hour/ns) -77: Performance: 613.574 0.039 +77: Performance: 686.226 0.035 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 (3257 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (5678 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]: @@ -79090,10 +79128,13 @@ 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: 0.005 0.003 192.4 +77: Time: 0.005 0.002 193.5 77: (ns/day) (hour/ns) -77: Performance: 567.509 0.042 +77: Performance: 590.321 0.041 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 @@ -79151,9 +79192,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 191.6 +77: Time: 0.004 0.002 192.4 77: (ns/day) (hour/ns) -77: Performance: 694.191 0.035 +77: Performance: 710.196 0.034 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 @@ -79221,9 +79262,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 190.2 +77: Time: 0.004 0.002 191.5 77: (ns/day) (hour/ns) -77: Performance: 754.697 0.032 +77: Performance: 782.745 0.031 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 @@ -79288,13 +79329,10 @@ 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: 0.004 0.002 191.0 +77: Time: 0.005 0.002 191.9 77: (ns/day) (hour/ns) -77: Performance: 641.695 0.037 +77: Performance: 589.277 0.041 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: @@ -79359,10 +79397,13 @@ 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: 0.004 0.002 188.9 +77: Time: 0.004 0.002 191.1 77: (ns/day) (hour/ns) -77: Performance: 748.599 0.032 +77: Performance: 664.358 0.036 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: @@ -79427,16 +79468,16 @@ 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: 0.004 0.002 190.5 +77: Time: 0.004 0.002 190.4 77: (ns/day) (hour/ns) -77: Performance: 626.969 0.038 +77: Performance: 692.746 0.035 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 (2892 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4553 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]: @@ -79492,9 +79533,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 192.9 +77: Time: 0.005 0.002 192.9 77: (ns/day) (hour/ns) -77: Performance: 468.326 0.051 +77: Performance: 593.335 0.040 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 @@ -79548,13 +79589,13 @@ 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: 0.005 0.003 192.1 +77: Time: 0.005 0.003 191.5 77: (ns/day) (hour/ns) -77: Performance: 558.227 0.043 +77: Performance: 576.376 0.042 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 @@ -79610,13 +79651,17 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % of the run time was spent communicating energies, +77: NOTE: 34 % 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: 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: 0.005 0.002 191.8 +77: Time: 0.388 0.194 199.9 77: (ns/day) (hour/ns) -77: Performance: 591.540 0.041 +77: Performance: 7.570 3.170 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 @@ -79674,9 +79719,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 192.6 +77: Time: 0.004 0.002 189.6 77: (ns/day) (hour/ns) -77: Performance: 756.830 0.032 +77: Performance: 656.990 0.037 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: @@ -79733,13 +79778,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % of the run time was spent communicating energies, +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: 0.005 0.002 190.9 +77: Time: 1.644 0.843 195.0 77: (ns/day) (hour/ns) -77: Performance: 599.659 0.040 +77: Performance: 1.743 13.771 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: @@ -79797,12 +79842,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.002 191.2 +77: Time: 0.004 0.002 191.7 77: (ns/day) (hour/ns) -77: Performance: 859.098 0.028 +77: Performance: 768.681 0.031 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 (2807 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (7304 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]: @@ -79858,9 +79903,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 193.2 +77: Time: 0.030 0.015 197.9 77: (ns/day) (hour/ns) -77: Performance: 467.402 0.051 +77: Performance: 97.203 0.247 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 @@ -79918,9 +79963,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 191.4 +77: Time: 0.004 0.002 191.3 77: (ns/day) (hour/ns) -77: Performance: 581.298 0.041 +77: Performance: 646.273 0.037 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 @@ -79976,13 +80021,10 @@ 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: 0.004 0.002 185.6 +77: Time: 0.004 0.002 192.5 77: (ns/day) (hour/ns) -77: Performance: 635.801 0.038 +77: Performance: 753.543 0.032 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 @@ -80040,9 +80082,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.002 191.8 +77: Time: 0.005 0.003 189.4 77: (ns/day) (hour/ns) -77: Performance: 841.669 0.029 +77: Performance: 564.726 0.042 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: @@ -80103,9 +80145,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 183.6 +77: Time: 0.005 0.003 190.7 77: (ns/day) (hour/ns) -77: Performance: 636.524 0.038 +77: Performance: 562.868 0.043 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: @@ -80162,16 +80204,13 @@ 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: 0.005 0.003 190.4 +77: Time: 0.005 0.002 189.6 77: (ns/day) (hour/ns) -77: Performance: 569.450 0.042 +77: Performance: 611.564 0.039 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 (2886 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (5267 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]: @@ -80227,9 +80266,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.018 0.009 196.7 +77: Time: 0.014 0.007 195.8 77: (ns/day) (hour/ns) -77: Performance: 161.464 0.149 +77: Performance: 203.784 0.118 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 @@ -80283,13 +80322,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % 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: 0.005 0.003 193.1 +77: Time: 0.005 0.002 192.9 77: (ns/day) (hour/ns) -77: Performance: 576.943 0.042 +77: Performance: 593.878 0.040 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 @@ -80353,13 +80392,10 @@ 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: 0.005 0.002 190.4 +77: Time: 0.010 0.005 196.1 77: (ns/day) (hour/ns) -77: Performance: 589.108 0.041 +77: Performance: 274.445 0.087 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 @@ -80424,10 +80460,13 @@ 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: 0.004 0.002 192.3 +77: Time: 2.548 1.300 196.0 77: (ns/day) (hour/ns) -77: Performance: 647.904 0.037 +77: Performance: 1.130 21.238 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: @@ -80493,9 +80532,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.002 192.0 +77: Time: 0.006 0.003 193.7 77: (ns/day) (hour/ns) -77: Performance: 602.562 0.040 +77: Performance: 517.132 0.046 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: @@ -80561,12 +80600,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 191.6 +77: Time: 0.004 0.002 192.1 77: (ns/day) (hour/ns) -77: Performance: 654.373 0.037 +77: Performance: 719.569 0.033 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 (3073 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (6188 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]: @@ -80621,14 +80660,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 18 % of the run time was spent in domain decomposition, -77: 1 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.004 194.1 +77: Time: 0.038 0.019 198.5 77: (ns/day) (hour/ns) -77: Performance: 395.112 0.061 +77: Performance: 76.991 0.312 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 @@ -80682,13 +80717,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 16 % 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: 0.005 0.003 191.7 +77: Time: 2.856 1.456 196.2 77: (ns/day) (hour/ns) -77: Performance: 554.010 0.043 +77: Performance: 1.009 23.790 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 @@ -80745,9 +80780,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.002 192.8 +77: Time: 0.004 0.002 191.1 77: (ns/day) (hour/ns) -77: Performance: 890.195 0.027 +77: Performance: 642.800 0.037 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 @@ -80805,9 +80840,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 191.5 +77: Time: 0.005 0.003 191.5 77: (ns/day) (hour/ns) -77: Performance: 488.122 0.049 +77: Performance: 577.565 0.042 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: @@ -80864,13 +80899,10 @@ 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: 0.005 0.003 192.4 +77: Time: 0.005 0.002 190.5 77: (ns/day) (hour/ns) -77: Performance: 562.971 0.043 +77: Performance: 593.021 0.040 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: @@ -80928,12 +80960,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 192.9 +77: Time: 0.030 0.015 198.3 77: (ns/day) (hour/ns) -77: Performance: 522.128 0.046 +77: Performance: 97.431 0.246 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 (2728 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (7027 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]: @@ -80994,19 +81026,16 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 7.0%. -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: 4.4%. -77: +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 69%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.0%. 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: 0.008 0.004 193.0 +77: Time: 0.006 0.003 193.6 77: (ns/day) (hour/ns) -77: Performance: 375.486 0.064 +77: Performance: 462.646 0.052 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 @@ -81067,18 +81096,18 @@ 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 64%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.7%. +77: Average load imbalance: 3.0%. +77: The balanceable part of the MD step is 7%, 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: 7 % of the run time was spent communicating energies, +77: NOTE: 54 % 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: 0.007 0.004 185.0 +77: Time: 0.027 0.014 198.0 77: (ns/day) (hour/ns) -77: Performance: 401.721 0.060 +77: Performance: 107.685 0.223 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 @@ -81148,16 +81177,16 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.9%. -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: 1.2%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 3.2%. +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: 2.1%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 190.4 +77: Time: 0.005 0.003 192.5 77: (ns/day) (hour/ns) -77: Performance: 538.584 0.045 +77: Performance: 551.975 0.043 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 @@ -81228,16 +81257,16 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.4%. -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: 0.2%. +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: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.002 191.8 +77: Time: 0.024 0.012 197.4 77: (ns/day) (hour/ns) -77: Performance: 625.029 0.038 +77: Performance: 119.890 0.200 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: @@ -81309,15 +81338,15 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.5%. +77: Average load imbalance: 2.1%. 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: 1.0%. +77: Part of the total run time spent waiting due to load imbalance: 1.3%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.002 192.2 +77: Time: 0.005 0.003 189.4 77: (ns/day) (hour/ns) -77: Performance: 613.758 0.039 +77: Performance: 573.933 0.042 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: @@ -81389,18 +81418,18 @@ 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 59%, 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: 2.0%. +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: 1.2%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 191.0 +77: Time: 0.009 0.007 125.7 77: (ns/day) (hour/ns) -77: Performance: 463.115 0.052 +77: Performance: 201.735 0.119 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 (2917 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (5856 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]: @@ -81455,13 +81484,10 @@ 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: 0.007 0.004 191.9 +77: Time: 0.015 0.008 195.1 77: (ns/day) (hour/ns) -77: Performance: 404.517 0.059 +77: Performance: 186.213 0.129 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 @@ -81515,13 +81541,10 @@ 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: 0.007 0.004 180.2 +77: Time: 0.023 0.012 196.0 77: (ns/day) (hour/ns) -77: Performance: 366.059 0.066 +77: Performance: 124.425 0.193 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 @@ -81585,13 +81608,10 @@ 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: 0.007 0.004 191.5 +77: Time: 0.009 0.007 130.7 77: (ns/day) (hour/ns) -77: Performance: 393.158 0.061 +77: Performance: 202.315 0.119 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 @@ -81656,13 +81676,10 @@ 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: 0.007 0.004 191.1 +77: Time: 0.023 0.012 196.1 77: (ns/day) (hour/ns) -77: Performance: 407.110 0.059 +77: Performance: 125.013 0.192 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: @@ -81727,13 +81744,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 7 % of the run time was spent communicating energies, +77: NOTE: 70 % 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: 0.007 0.004 191.1 +77: Time: 0.039 0.020 197.7 77: (ns/day) (hour/ns) -77: Performance: 376.622 0.064 +77: Performance: 74.115 0.324 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: @@ -81798,16 +81815,16 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 18 % of the run time was spent communicating energies, +77: NOTE: 37 % 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: 0.012 0.006 192.6 +77: Time: 2.968 1.500 197.9 77: (ns/day) (hour/ns) -77: Performance: 241.209 0.099 +77: Performance: 0.979 24.506 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 (2973 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (7136 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]: @@ -81862,13 +81879,10 @@ 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: 0.008 0.004 190.0 +77: Time: 0.011 0.006 193.8 77: (ns/day) (hour/ns) -77: Performance: 367.391 0.065 +77: Performance: 261.713 0.092 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 @@ -81922,13 +81936,10 @@ 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: 0.007 0.004 191.5 +77: Time: 0.015 0.008 193.9 77: (ns/day) (hour/ns) -77: Performance: 394.998 0.061 +77: Performance: 192.056 0.125 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 @@ -81984,13 +81995,10 @@ 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: 0.006 0.003 189.6 +77: Time: 0.037 0.036 102.3 77: (ns/day) (hour/ns) -77: Performance: 458.890 0.052 +77: Performance: 40.484 0.593 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 @@ -82047,13 +82055,10 @@ 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: 0.007 0.004 190.8 +77: Time: 0.039 0.020 197.7 77: (ns/day) (hour/ns) -77: Performance: 397.920 0.060 +77: Performance: 73.815 0.325 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: @@ -82111,9 +82116,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.005 192.3 +77: Time: 0.015 0.008 194.1 77: (ns/day) (hour/ns) -77: Performance: 325.949 0.074 +77: Performance: 194.004 0.124 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: @@ -82171,18 +82176,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 190.2 +77: Time: 0.032 0.016 197.2 77: (ns/day) (hour/ns) -77: Performance: 567.614 0.042 +77: Performance: 91.935 0.261 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 (3112 ms) -77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (29334 ms total) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4895 ms) +77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (59772 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 10 tests from 1 test suite ran. (29439 ms total) +77: [==========] 10 tests from 1 test suite ran. (59934 ms total) 77: [ PASSED ] 10 tests. -77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 29.47 sec +77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 59.98 sec test 78 Start 78: MdrunFEPTests @@ -82238,7 +82243,7 @@ 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 2063597431 +78: Setting the LD random seed to -221003823 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -82277,12 +82282,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.128 0.064 199.6 +78: Time: 0.669 0.335 199.9 78: (ns/day) (hour/ns) -78: Performance: 28.202 0.851 +78: Performance: 5.422 4.427 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 (291 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (1016 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]: @@ -82329,7 +82334,7 @@ 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 -547371141 +78: Setting the LD random seed to -8388675 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -82368,11 +82373,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.112 0.056 199.6 +78: Time: 0.535 0.268 199.9 78: (ns/day) (hour/ns) -78: Performance: 32.421 0.740 +78: Performance: 6.774 3.543 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 (109 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 (436 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]: @@ -82427,7 +82432,7 @@ 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 -847796673 +78: Setting the LD random seed to -8514 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -82466,11 +82471,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.080 0.040 199.5 +78: Time: 0.111 0.055 199.5 78: (ns/day) (hour/ns) -78: Performance: 45.136 0.532 +78: Performance: 32.695 0.734 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 (89 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 (137 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]: @@ -82522,7 +82527,7 @@ 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 1391328751 +78: Setting the LD random seed to 2146418659 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -82561,11 +82566,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.527 0.264 199.9 +78: Time: 1.332 0.666 200.0 78: (ns/day) (hour/ns) -78: Performance: 33.089 0.725 +78: Performance: 13.104 1.831 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 (311 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 (824 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]: @@ -82647,7 +82652,7 @@ 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 -67914073 +78: Setting the LD random seed to 2146827759 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -82684,11 +82689,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.154 0.077 199.7 +78: Time: 5.134 2.567 200.0 78: (ns/day) (hour/ns) -78: Performance: 23.566 1.018 +78: Performance: 0.707 33.958 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 (123 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 (2716 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]: @@ -82776,7 +82781,7 @@ 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 1773075967 +78: Setting the LD random seed to -16777963 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -82813,11 +82818,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.169 0.085 199.3 +78: Time: 0.663 0.332 199.9 78: (ns/day) (hour/ns) -78: Performance: 21.349 1.124 +78: Performance: 5.471 4.387 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 (132 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 (407 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]: @@ -82859,7 +82864,7 @@ 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 -1140859976 +78: Setting the LD random seed to -69599502 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -82896,11 +82901,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.047 0.023 199.0 +78: Time: 0.100 0.050 199.5 78: (ns/day) (hour/ns) -78: Performance: 77.547 0.309 +78: Performance: 36.041 0.666 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 (59 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 (145 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]: @@ -82940,11 +82945,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.045 0.022 198.7 +78: Time: 0.276 0.138 199.8 78: (ns/day) (hour/ns) -78: Performance: 80.757 0.297 +78: Performance: 13.129 1.828 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 -139153553 +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 2145368829 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -82977,7 +82982,7 @@ 78: Estimate for the relative computational load of the PME mesh part: 0.88 78: 78: This run will generate roughly 0 Mb of data -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (58 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (258 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]: @@ -83027,7 +83032,7 @@ 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 -537084066 +78: Setting the LD random seed to -97060882 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -83064,11 +83069,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.127 0.064 199.5 +78: Time: 0.270 0.135 199.8 78: (ns/day) (hour/ns) -78: Performance: 28.516 0.842 +78: Performance: 13.410 1.790 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 (107 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 (267 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]: @@ -83118,7 +83123,7 @@ 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 -874257873 +78: Setting the LD random seed to -270565515 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -83154,18 +83159,22 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 0 % of the run time was spent in domain decomposition, +78: 10 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.062 0.031 199.2 +78: Time: 0.128 0.064 199.6 78: (ns/day) (hour/ns) -78: Performance: 58.490 0.410 +78: Performance: 28.334 0.847 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 (69 ms) -78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (1353 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 (152 ms) +78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (6365 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 10 tests from 1 test suite ran. (1425 ms total) +78: [==========] 10 tests from 1 test suite ran. (6553 ms total) 78: [ PASSED ] 10 tests. -78/81 Test #78: MdrunFEPTests .................................. Passed 1.45 sec +78/81 Test #78: MdrunFEPTests .................................. Passed 6.61 sec test 79 Start 79: MdrunPullTests @@ -83222,15 +83231,15 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 12 % of the run time was spent in pair search, +79: NOTE: 11 % 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: 0.048 0.024 199.2 +79: Time: 0.279 0.139 199.8 79: (ns/day) (hour/ns) -79: Performance: 75.983 0.316 +79: Performance: 13.010 1.845 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 (602 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 (1036 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -83278,15 +83287,15 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 16 % of the run time was spent in pair search, +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: 0.036 0.018 198.7 +79: Time: 0.167 0.084 199.7 79: (ns/day) (hour/ns) -79: Performance: 101.148 0.237 +79: Performance: 21.719 1.105 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 (547 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 (1132 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -83337,15 +83346,12 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 15 % 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: 0.037 0.019 196.3 +79: Time: 0.132 0.066 199.7 79: (ns/day) (hour/ns) -79: Performance: 95.347 0.252 +79: Performance: 27.424 0.875 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 (516 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 (917 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -83396,17 +83402,17 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.066 0.033 199.2 +79: Time: 0.124 0.062 199.5 79: (ns/day) (hour/ns) -79: Performance: 54.754 0.438 +79: Performance: 29.159 0.823 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 (510 ms) -79: [----------] 4 tests from PullTest/PullIntegrationTest (2176 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 (600 ms) +79: [----------] 4 tests from PullTest/PullIntegrationTest (3686 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 4 tests from 1 test suite ran. (2296 ms total) +79: [==========] 4 tests from 1 test suite ran. (3852 ms total) 79: [ PASSED ] 4 tests. -79/81 Test #79: MdrunPullTests ................................. Passed 2.33 sec +79/81 Test #79: MdrunPullTests ................................. Passed 3.91 sec test 80 Start 80: MdrunSimulatorComparison @@ -83419,7 +83425,7 @@ 80: 80: YOU HAVE 82 DISABLED TESTS 80: -80/81 Test #80: MdrunSimulatorComparison ....................... Passed 0.02 sec +80/81 Test #80: MdrunSimulatorComparison ....................... Passed 0.03 sec test 81 Start 81: MdrunVirtualSiteTests @@ -83486,24 +83492,24 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.7%. -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: 0.3%. +81: Average load imbalance: 2.0%. +81: The balanceable part of the MD step is 51%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.0%. 81: 81: -81: NOTE: 40 % of the run time was spent communicating energies, +81: NOTE: 53 % 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: 0.009 0.005 195.8 +81: Time: 0.029 0.015 198.3 81: (ns/day) (hour/ns) -81: Performance: 162.851 0.147 +81: Performance: 53.013 0.453 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 (59 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (72 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 @@ -83558,23 +83564,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 5.1%. -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: 2.3%. +81: Average load imbalance: 2.9%. +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: 1.4%. 81: 81: -81: NOTE: 21 % 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: 0.005 0.005 108.1 +81: Time: 0.004 0.002 190.0 81: (ns/day) (hour/ns) -81: Performance: 170.754 0.141 +81: Performance: 345.442 0.069 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 (26 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (55 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]: @@ -83634,18 +83640,22 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 35 % of the run time was spent communicating energies, +81: NOTE: 17 % 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: 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: 0.005 0.003 192.0 +81: Time: 0.004 0.024 18.7 81: (ns/day) (hour/ns) -81: Performance: 278.106 0.086 +81: Performance: 32.899 0.729 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 (105 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (75 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]: @@ -83705,18 +83715,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 31 % 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: 0.005 0.003 191.5 +81: Time: 0.004 0.002 187.8 81: (ns/day) (hour/ns) -81: Performance: 288.360 0.083 +81: Performance: 348.897 0.069 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 (84 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (83 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]: @@ -83776,18 +83786,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 39 % 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: 0.006 0.003 191.6 +81: Time: 0.004 0.002 179.3 81: (ns/day) (hour/ns) -81: Performance: 259.745 0.092 +81: Performance: 348.729 0.069 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 (35 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (67 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]: @@ -83851,18 +83861,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % 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: 0.005 0.003 190.5 +81: Time: 0.004 0.002 189.9 81: (ns/day) (hour/ns) -81: Performance: 292.852 0.082 +81: Performance: 382.109 0.063 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 (59 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (72 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]: @@ -83926,18 +83936,18 @@ 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: 0.004 0.002 188.9 +81: Time: 0.004 0.002 189.6 81: (ns/day) (hour/ns) -81: Performance: 335.924 0.071 +81: Performance: 363.397 0.066 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 (43 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (83 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]: @@ -84001,18 +84011,18 @@ 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: 0.004 0.002 189.1 +81: Time: 0.004 0.002 188.8 81: (ns/day) (hour/ns) -81: Performance: 393.116 0.061 +81: Performance: 360.605 0.067 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 (217 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (111 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]: @@ -84065,23 +84075,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.2%. -81: The balanceable part of the MD step is 49%, load imbalance is computed from this. +81: Average load imbalance: 2.3%. +81: The balanceable part of the MD step is 51%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 1.1%. 81: 81: -81: NOTE: 36 % 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: 0.007 0.004 193.8 +81: Time: 0.004 0.002 191.4 81: (ns/day) (hour/ns) -81: Performance: 203.392 0.118 +81: Performance: 351.530 0.068 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 (42 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (47 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 @@ -84145,18 +84155,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 88 % 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 0.002 190.9 +81: Time: 0.028 0.014 197.8 81: (ns/day) (hour/ns) -81: Performance: 390.247 0.061 +81: Performance: 55.243 0.434 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 (32 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (83 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]: @@ -84216,18 +84226,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 15 % 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: 0.005 0.002 190.1 +81: Time: 0.009 0.021 42.4 81: (ns/day) (hour/ns) -81: Performance: 323.464 0.074 +81: Performance: 37.858 0.634 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 (33 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (107 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -84289,18 +84299,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 68 % 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: 0.005 0.002 191.8 +81: Time: 0.037 0.019 198.0 81: (ns/day) (hour/ns) -81: Performance: 313.319 0.077 +81: Performance: 41.958 0.572 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 (38 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (99 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]: @@ -84360,18 +84370,18 @@ 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: 0.005 0.002 191.9 +81: Time: 0.004 0.002 191.4 81: (ns/day) (hour/ns) -81: Performance: 321.392 0.075 +81: Performance: 414.289 0.058 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 (22 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (79 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -84433,18 +84443,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % 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: 0.005 0.003 192.1 +81: Time: 0.004 0.014 30.7 81: (ns/day) (hour/ns) -81: Performance: 308.517 0.078 +81: Performance: 54.571 0.440 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 (213 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (107 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]: @@ -84504,18 +84514,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 14 % 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: 0.005 0.002 191.2 +81: Time: 0.004 0.007 62.9 81: (ns/day) (hour/ns) -81: Performance: 329.261 0.073 +81: Performance: 119.622 0.201 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 (14 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (72 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]: @@ -84575,18 +84585,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % 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: 0.005 0.002 190.9 +81: Time: 0.004 0.002 190.8 81: (ns/day) (hour/ns) -81: Performance: 328.200 0.073 +81: Performance: 422.993 0.057 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 (19 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (107 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -84658,18 +84668,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % 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: 0.004 0.002 192.2 +81: Time: 0.004 0.002 190.2 81: (ns/day) (hour/ns) -81: Performance: 356.739 0.067 +81: Performance: 354.125 0.068 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 (15 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (75 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]: @@ -84729,18 +84739,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 80 % 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: 0.018 0.009 195.2 +81: Time: 0.003 0.002 190.6 81: (ns/day) (hour/ns) -81: Performance: 86.417 0.278 +81: Performance: 434.373 0.055 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 (25 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (64 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]: @@ -84800,18 +84810,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % 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: 0.003 0.002 192.8 +81: Time: 0.004 0.002 190.7 81: (ns/day) (hour/ns) -81: Performance: 445.376 0.054 +81: Performance: 344.184 0.070 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 (131 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (83 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -84824,25 +84834,25 @@ 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 (1223 ms total) +81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1557 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 37 tests from 2 test suites ran. (1320 ms total) +81: [==========] 37 tests from 2 test suites ran. (1707 ms total) 81: [ PASSED ] 37 tests. -81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 1.34 sec +81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 1.73 sec 100% tests passed, 0 tests failed out of 81 Label Time Summary: -GTest = 123.55 sec*proc (79 tests) -IntegrationTest = 34.68 sec*proc (23 tests) -MpiTest = 79.28 sec*proc (19 tests) -QuickGpuTest = 11.74 sec*proc (15 tests) -SlowTest = 82.28 sec*proc (13 tests) -UnitTest = 6.59 sec*proc (43 tests) +GTest = 235.08 sec*proc (79 tests) +IntegrationTest = 74.74 sec*proc (23 tests) +MpiTest = 144.34 sec*proc (19 tests) +QuickGpuTest = 22.59 sec*proc (15 tests) +SlowTest = 146.03 sec*proc (13 tests) +UnitTest = 14.30 sec*proc (43 tests) -Total Test time (real) = 123.72 sec -/usr/bin/make -j16 -C build/basic-dp tests +Total Test time (real) = 235.86 sec +/usr/bin/make -j15 -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 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -84857,50 +84867,42 @@ /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= +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]: 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= +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= 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/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' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.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 && /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[4]: 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[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/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.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= +/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' 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' make[4]: 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/lmfit_objlib.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.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]: 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' -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= +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 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/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +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 /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/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]: 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= -[ 0%] Built target mdrun_objlib +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 src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 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/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' +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[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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' @@ -84908,22 +84910,30 @@ 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' -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' 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' -[ 2%] Built target thread_mpi +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 0%] Built target scanner +[ 0%] Built target mdrun_objlib +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 +[ 1%] 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[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.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/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]: 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' +[ 1%] Built target release-version-info +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' -[ 2%] Built target release-version-info -[ 4%] Built target tng_io_obj -[ 4%] Built target lmfit_objlib +[ 4%] Built target thread_mpi [ 5%] 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/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= 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 make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' @@ -84950,22 +84960,22 @@ [ 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' -/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= +/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-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]: 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[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' +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' -/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]: 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 methane-water-integration [ 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" cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgtest.so @@ -85021,94 +85031,76 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 64%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.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 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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/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= +/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/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-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 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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 -msse4.1 -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 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 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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/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/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/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 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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 -msse4.1 -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 /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/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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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 -msse4.1 -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]: Entering 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]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' 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 -msse4.1 -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 -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 -msse4.1 -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 && /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 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/alignedallocator.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/depend -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 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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 +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 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-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 /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/lib/x86_64-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-mpi-test -/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 +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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/alignedallocator.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= +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 -msse4.1 -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/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp make[4]: Leaving 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/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/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 -msse4.1 -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/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/awh_setup.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/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 +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-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 && /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= +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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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-dp' @@ -85116,10 +85108,21 @@ /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/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 /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.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 -msse4.1 -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/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 -msse4.1 -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 +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 -msse4.1 -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 -msse4.1 -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/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 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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 -msse4.1 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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/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 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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 -msse4.1 -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 CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/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_d.so.7.0.0 ../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-mpi-test /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 +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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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 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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/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 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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/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 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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-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 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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/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 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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 -msse4.1 -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-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 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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 64%] Built target mdrun_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-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 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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/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +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 -msse4.1 -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 +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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-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 -msse4.1 -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 +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/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= @@ -85149,8 +85183,15 @@ /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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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" "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_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -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 +/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 /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= @@ -85158,9 +85199,6 @@ /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 -msse4.1 -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/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 -msse4.1 -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/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-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" "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_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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' [ 64%] Built target testutils-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend @@ -85170,25 +85208,20 @@ /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 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-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 -msse4.1 -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/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 -msse4.1 -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_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 nbnxm-test +[ 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 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/ewald/tests /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= @@ -85196,32 +85229,20 @@ /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 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -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 -msse4.1 -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 CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 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 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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/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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/ebin.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/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" -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/ranlib ../../../../lib/libonlinehelp-test-shared.a -/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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a -[ 64%] Built target onlinehelp-test-shared +[ 64%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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]: 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/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 -msse4.1 -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 -[ 64%] Built target nblib_test_infrastructure +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 nbnxm-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= @@ -85229,18 +85250,13 @@ /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 -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 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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 -msse4.1 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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Built target nonbonded-fep-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 && /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/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= @@ -85248,38 +85264,27 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory 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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 -msse4.1 -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 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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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 65%] Built target listed_forces-test +[ 64%] 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= @@ -85287,16 +85292,13 @@ /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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o 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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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -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 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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 -msse4.1 -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-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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmm.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 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-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 65%] Built target fft-test +[ 65%] Built target domdec-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= @@ -85304,24 +85306,24 @@ /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-dp' 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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/accessor_policy.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 -msse4.1 -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-dp/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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../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/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 -msse4.1 -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 -[ 65%] Built target density_fitting_applied_forces-test +[ 65%] Built target listed_forces-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-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= -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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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 -msse4.1 -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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/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 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../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/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 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qmmm_applied_forces-test +[ 66%] Built target awh-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/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= @@ -85329,19 +85331,20 @@ /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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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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 -msse4.1 -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/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/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -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 -msse4.1 -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 +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../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/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 -msse4.1 -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 -[ 66%] Built target mdrunutility-test-shared +[ 66%] Built target fft-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= @@ -85349,14 +85352,8 @@ /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 -msse4.1 -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/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 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmesolvetest.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 -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 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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 -msse4.1 -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/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 -msse4.1 -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-dp' -[ 68%] Built target hardware-test +[ 66%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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/pbcutil/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= @@ -85364,27 +85361,15 @@ /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-dp' 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 -msse4.1 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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 -msse4.1 -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/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' -[ 68%] Built target onlinehelp-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 -msse4.1 -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 +[ 68%] Built target mdrunutility-test-shared /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/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/random/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests 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src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmesplinespreadtest.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 -msse4.1 -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-dp/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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 68%] 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-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= -cd 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-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 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-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 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmesolvetest.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 -msse4.1 -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 +/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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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 -msse4.1 -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/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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/matrix.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 -msse4.1 -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-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" 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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 -msse4.1 -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/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_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 68%] Built target onlinehelp-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= @@ -85418,38 +85409,35 @@ /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 -msse4.1 -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/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 -msse4.1 -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-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 -msse4.1 -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 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 68%] Built target mdtypes-test +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 -msse4.1 -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 /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-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/taskassignment/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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 -msse4.1 -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/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 -msse4.1 -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-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 -msse4.1 -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/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 -msse4.1 -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 -msse4.1 -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-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" 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/usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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-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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 69%] Built target mdlib-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= -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 -msse4.1 -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' /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 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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-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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 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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/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast 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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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/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" "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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 69%] Built target awh-test +[ 69%] Built target timing-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= @@ -85466,7 +85465,11 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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-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 -msse4.1 -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/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +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 -msse4.1 -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 +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 hardware-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -85474,26 +85477,11 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 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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/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 -msse4.1 -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/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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 70%] Built target timing-test +[ 70%] Built target mdspan-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 /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/compat/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= @@ -85501,57 +85489,50 @@ /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/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 70%] Built target pbcutil-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= -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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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 -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 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-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 -msse4.1 -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 CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -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' [ 72%] Built target taskassignment-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-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= -[ 72%] Built target pull-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 -msse4.1 -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 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 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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 -msse4.1 -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 CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/editconf.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 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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 -msse4.1 -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-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\" 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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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests/gmx_chi.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 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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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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 -msse4.1 -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-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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-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\" 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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 -msse4.1 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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 -msse4.1 -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/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 73%] Built target compat-test +[ 73%] Built target gpu_utils-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= @@ -85573,36 +85553,30 @@ /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 -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 -msse4.1 -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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast 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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 -msse4.1 -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/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 -msse4.1 -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-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 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-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 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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 74%] Built target random-test +[ 74%] Built target compat-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= +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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 -msse4.1 -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/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 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast 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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 -msse4.1 -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/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 -msse4.1 -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-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 -msse4.1 -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-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 -msse4.1 -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-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 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 gmxana-test +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 -msse4.1 -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 +[ 74%] Built target table-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 /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake --color= @@ -85610,18 +85584,39 @@ /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-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/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-dp/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.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 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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 -msse4.1 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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 -msse4.1 -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/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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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 -msse4.1 -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 +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 -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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 table-test +[ 76%] Built target gmxana-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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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-dp' +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 -msse4.1 -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/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 -msse4.1 -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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast 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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 -msse4.1 -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 -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.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 -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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 topology-test +[ 76%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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/energyanalysis/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake --color= @@ -85651,7 +85639,7 @@ 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/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/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-dp/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 77%] Built target pdb2gmx1-test +[ 77%] 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/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= @@ -85659,23 +85647,30 @@ /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 -msse4.1 -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/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 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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-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 -msse4.1 -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/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 -msse4.1 -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/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/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-dp/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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-dp/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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 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directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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 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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/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 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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/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 -msse4.1 -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 -msse4.1 -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 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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 -msse4.1 -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 /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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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-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" 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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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 80%] Built target correlations-test +[ 78%] Built target correlations-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-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-output-test.dir/DependInfo.cmake --color= @@ -85726,43 +85695,23 @@ /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-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 -msse4.1 -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-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 -msse4.1 -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-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 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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 -msse4.1 -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 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/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -[ 80%] Built target tool-test +[ 78%] Built target energyanalysis-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 -/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" 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-modules-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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-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 -msse4.1 -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 CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/densityfittingmodule.cpp -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 80%] Built target analysisdata-test-shared +[ 80%] Built target random-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/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-io-test.dir/DependInfo.cmake --color= @@ -85770,13 +85719,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 -msse4.1 -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/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/checkpoint.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 -msse4.1 -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/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 -msse4.1 -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/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 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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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 81%] Built target topology-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= @@ -85784,13 +85736,22 @@ /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 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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 -msse4.1 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src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/trjconv.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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/readir.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 -msse4.1 -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 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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 -msse4.1 -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 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/usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/filemd5.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/solvate.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 -msse4.1 -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/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 -msse4.1 -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 CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/outputfiles.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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/matrix.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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 80%] Built target mdrun-output-test +[ 82%] Built target options-test /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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 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/build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/tabulated_bonded_interactions.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 -msse4.1 -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/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 -msse4.1 -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' -[ 82%] Built target options-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 -msse4.1 -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 +[ 82%] Built target gmxpreprocess-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= @@ -85836,14 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-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 -msse4.1 -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-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 -msse4.1 -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/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=. 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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 -msse4.1 -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/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 -msse4.1 -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/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 84%] Built target mdlib-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-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_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +[ 82%] 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/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= @@ -85851,10 +85822,8 @@ /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 -msse4.1 -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/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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 selection-test +[ 82%] Built target tool-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-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-test.dir/DependInfo.cmake --color= @@ -85862,17 +85831,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 -msse4.1 -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/multisim.cpp.o -MF 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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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 86%] Built target simd-test +[ 82%] Built target mdrun-single-rank-algorithms-test /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 -msse4.1 -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/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 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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 -msse4.1 -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/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 -msse4.1 -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-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 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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 -msse4.1 -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-tpi-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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 86%] Built target mdrun-single-rank-algorithms-test +[ 82%] Built target mdrun-output-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= 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-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.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 -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 -msse4.1 -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 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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/setatoms.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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/build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/normalmodes.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 -msse4.1 -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/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 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../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 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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\" -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 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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' -[ 86%] Built target mdrun-modules-test +[ 82%] Built target mdrun-mpi-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= +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/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 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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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 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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/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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/tngio.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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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' -[ 86%] Built target mdrun-tpi-test +[ 82%] Built target mdrun-multisim-test /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/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 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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\" -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 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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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/basic-dp' -[ 88%] Built target math-test +[ 84%] 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-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= @@ -85933,14 +85919,21 @@ /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 -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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-ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 -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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-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 -msse4.1 -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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 88%] Built target coordinateio-test +[ 85%] Built target mdrun-io-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/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= @@ -85948,14 +85941,15 @@ /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 -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 -msse4.1 -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/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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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-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 -msse4.1 -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-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 -msse4.1 -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/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 -msse4.1 -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-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 -msse4.1 -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/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=. -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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast 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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 -msse4.1 -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 CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd4_floatingpoint.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 85%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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 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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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 89%] Built target fileio-test +[ 85%] 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-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= @@ -85972,21 +85972,13 @@ /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 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-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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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' -[ 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 -msse4.1 -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\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -[ 89%] Built target mdrun-mpi-test +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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/physicalnodecommunicator.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=. -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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= @@ -85994,20 +85986,25 @@ /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 -msse4.1 -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\" -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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-test +[ 86%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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-vsites-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' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build -[ 90%] Built target mdrun-multisim-replex-test 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 -msse4.1 -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/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c 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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\" -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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-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 -msse4.1 -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/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 -msse4.1 -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/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_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 88%] Built target simd-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-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-integrator-test.dir/DependInfo.cmake --color= @@ -86015,16 +86012,18 @@ /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 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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 -msse4.1 -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/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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 90%] Built target mdrun-mpi-coordination-basic-test +[ 88%] Built target mdrun-mpi-coordination-basic-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/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-setup-test.dir/DependInfo.cmake --color= @@ -86032,22 +86031,8 @@ /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-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ 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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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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-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\" -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 -msse4.1 -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 -[ 90%] Built target mdrun-multisim-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\" -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 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../../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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 90%] Built target mdrun-fep-test +[ 88%] 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-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 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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/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/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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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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' -[ 92%] Built target mdrun-io-test +[ 88%] 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-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= @@ -86066,13 +86055,13 @@ /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 -msse4.1 -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 +/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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 92%] Built target mdrun-mpi-coordination-constraints-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\" -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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/topology.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/virials.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-coupling-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-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_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +/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 -msse4.1 -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 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()': @@ -86084,23 +86073,14 @@ /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/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 -msse4.1 -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' -[ 93%] Built target mdrun-mpi-coordination-coupling-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= -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/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 -msse4.1 -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/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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/helpers.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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-coupling-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-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_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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' +[ 88%] Built target mdrun-mpi-coordination-constraints-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -86108,39 +86088,38 @@ /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 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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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 93%] Built target nblib-tpr-test +[ 89%] 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 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' -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 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../../../../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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-simulator-comparison-test +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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 89%] 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-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= -/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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' /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 -msse4.1 -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/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 -msse4.1 -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-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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 93%] Built target nblib-integrator-test +[ 89%] 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/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= @@ -86148,10 +86127,12 @@ /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-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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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' -[ 94%] Built target mdrun-vsites-test +[ 90%] 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-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= @@ -86159,8 +86140,17 @@ /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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +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 -msse4.1 -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/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 -msse4.1 -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-dp' -[ 94%] Built target mdrun-simulator-comparison-test +[ 90%] Built target nblib-util-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-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= @@ -86168,88 +86158,97 @@ /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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/moduletest.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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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' -[ 94%] Built target mdrun-non-integrator-test -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 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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 +[ 90%] Built target nblib-integrator-test +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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast 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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 -msse4.1 -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/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 -msse4.1 -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/basic-dp/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_d.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 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/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 -msse4.1 -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 -[ 96%] 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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[ 90%] Built target mdrunutility-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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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../../../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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -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 -msse4.1 -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/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/shiftforces.cpp +[ 92%] Built target mdrun-pull-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\" -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 -msse4.1 -Wno-missing-field-initializers 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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 +[ 93%] Built target selection-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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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../../../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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 96%] Built target mdrunutility-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 -msse4.1 -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 +[ 96%] Built target utility-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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/average.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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o 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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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 97%] Built target nblib-setup-test -/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-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-tests.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 97%] Built target nblib-tests 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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +[ 96%] Built target analysisdata-test In member function 'virtual void {anonymous}::UnionFinderTest_WorksEmpty_Test::TestBody()': cc1plus: warning: iteration 2147483648 invokes undefined behavior [-Waggressive-loop-optimizations] In file included from /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/unionfind.cpp:43: @@ -86258,16 +86257,27 @@ /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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 97%] Built target commandline-test +[ 97%] Built target trajectoryanalysis-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 98%] Built target nblib-setup-test +/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-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-tests.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 98%] Built target nblib-tests 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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -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 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -[ 98%] Built target nblib-listed-forces-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[100%] Built target trajectoryanalysis-test +[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/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/tests.dir/DependInfo.cmake --color= @@ -86311,14 +86321,14 @@ 1: [ RUN ] NBlibTest.ListedForceBuffer 1: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 1: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct -1: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) +1: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (12 ms) 1: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 1: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 1: [ RUN ] NBlibTest.EndToEndListedComparison 1: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 1: [ RUN ] NBlibTest.shiftForcesAreCorrect -1: [ OK ] NBlibTest.shiftForcesAreCorrect (55 ms) -1: [----------] 8 tests from NBlibTest (56 ms total) +1: [ OK ] NBlibTest.shiftForcesAreCorrect (79 ms) +1: [----------] 8 tests from NBlibTest (92 ms total) 1: 1: [----------] 1 test from Kernels 1: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -86375,8 +86385,8 @@ 1: 1: [----------] 1 test from LinearChainDataFixture 1: [ RUN ] LinearChainDataFixture.Multithreading -1: [ OK ] LinearChainDataFixture.Multithreading (57 ms) -1: [----------] 1 test from LinearChainDataFixture (57 ms total) +1: [ OK ] LinearChainDataFixture.Multithreading (50 ms) +1: [----------] 1 test from LinearChainDataFixture (50 ms total) 1: 1: [----------] 2 tests from ListedShims 1: [ RUN ] ListedShims.ParameterConversion @@ -86456,9 +86466,9 @@ 1: [----------] 1 test from ListedTransformations (0 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 44 tests from 22 test suites ran. (117 ms total) +1: [==========] 44 tests from 22 test suites ran. (147 ms total) 1: [ PASSED ] 44 tests. - 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.15 sec + 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.25 sec test 2 Start 2: NbLibSamplesTestArgon @@ -86469,7 +86479,7 @@ 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 0.02 sec + 2/81 Test #2: NbLibSamplesTestArgon .......................... Passed 0.03 sec test 3 Start 3: NbLibSamplesTestMethaneWater @@ -86478,7 +86488,7 @@ 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 0.15 sec test 4 Start 4: NbLibUtilTests @@ -86529,9 +86539,9 @@ 4: [----------] 10 tests from NblibTraitsUtils (0 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 16 tests from 2 test suites ran. (1 ms total) +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 0.06 sec test 5 Start 5: NbLibSetupTests @@ -86625,7 +86635,7 @@ 5: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 5: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 5: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -5: [----------] 41 tests from NBlibTest (2 ms total) +5: [----------] 41 tests from NBlibTest (3 ms total) 5: 5: [----------] 14 tests from NbnxmSetupTest 5: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -86655,8 +86665,8 @@ 5: [ RUN ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM 5: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU2XM (0 ms) 5: [ RUN ] NbnxmSetupTest.CanCreateNbnxmCPU -5: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (0 ms) -5: [----------] 14 tests from NbnxmSetupTest (0 ms total) +5: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (8 ms) +5: [----------] 14 tests from NbnxmSetupTest (8 ms total) 5: 5: [----------] 1 test from VirialsTest 5: [ RUN ] VirialsTest.computeVirialTensorWorks @@ -86664,9 +86674,9 @@ 5: [----------] 1 test from VirialsTest (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 56 tests from 3 test suites ran. (2 ms total) +5: [==========] 56 tests from 3 test suites ran. (12 ms total) 5: [ PASSED ] 56 tests. - 5/81 Test #5: NbLibSetupTests ................................ Passed 0.17 sec + 5/81 Test #5: NbLibSetupTests ................................ Passed 0.22 sec test 6 Start 6: NbLibTprTests @@ -86709,7 +86719,7 @@ 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 (59 ms) +6: [ OK ] TprReaderTest.SimDBTprIsCreated (64 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]: @@ -86752,7 +86762,7 @@ 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 (39 ms) +6: [ OK ] TprReaderTest.Spc2Reads (67 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]: @@ -86786,7 +86796,7 @@ 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 (48 ms) +6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (68 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]: @@ -86820,13 +86830,13 @@ 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 (39 ms) -6: [----------] 4 tests from TprReaderTest (188 ms total) +6: [ OK ] TprReaderTest.FCfromTprDataWorks (51 ms) +6: [----------] 4 tests from TprReaderTest (252 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 4 tests from 1 test suite ran. (303 ms total) +6: [==========] 4 tests from 1 test suite ran. (413 ms total) 6: [ PASSED ] 4 tests. - 6/81 Test #6: NbLibTprTests .................................. Passed 0.33 sec + 6/81 Test #6: NbLibTprTests .................................. Passed 0.47 sec test 7 Start 7: NbLibIntegrationTests @@ -86839,11 +86849,11 @@ 7: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 7: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 7: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (1 ms) +7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 7: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -7: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) +7: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (4 ms) 7: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 7: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ExpectedNumberOfForces @@ -86857,7 +86867,7 @@ 7: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect 7: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.CanConstructSimulationState -7: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) +7: [ OK ] NBlibTest.CanConstructSimulationState (4 ms) 7: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN 7: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (0 ms) 7: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateINF @@ -86876,12 +86886,12 @@ 7: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 7: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 7: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -7: [----------] 20 tests from NBlibTest (7 ms total) +7: [----------] 20 tests from NBlibTest (16 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 20 tests from 1 test suite ran. (7 ms total) +7: [==========] 20 tests from 1 test suite ran. (16 ms total) 7: [ PASSED ] 20 tests. - 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.03 sec + 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.08 sec test 8 Start 8: NbLibIntegratorTests @@ -86898,7 +86908,7 @@ 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 0.06 sec test 9 Start 9: TestUtilsUnitTests @@ -86932,9 +86942,9 @@ 9: 9: [----------] 34 tests from ReferenceDataTest 9: [ RUN ] ReferenceDataTest.HandlesSimpleData -9: [ OK ] ReferenceDataTest.HandlesSimpleData (1 ms) +9: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesFloatingPointData -9: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) +9: [ OK ] ReferenceDataTest.HandlesFloatingPointData (4 ms) 9: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 9: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesStringBlockData @@ -86966,7 +86976,7 @@ 9: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 9: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue -9: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (1 ms) +9: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 9: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile @@ -86976,7 +86986,7 @@ 9: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 9: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesEmptyStrings -9: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) +9: [ OK ] ReferenceDataTest.HandlesEmptyStrings (8 ms) 9: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 9: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices @@ -86999,7 +87009,7 @@ 9: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 9: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -9: [----------] 34 tests from ReferenceDataTest (8 ms total) +9: [----------] 34 tests from ReferenceDataTest (19 ms total) 9: 9: [----------] 7 tests from FloatingPointDifferenceTest 9: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -87035,15 +87045,15 @@ 9: [ RUN ] XvgTests.CheckMissing 9: [ OK ] XvgTests.CheckMissing (0 ms) 9: [ RUN ] XvgTests.CheckExtra -9: [ OK ] XvgTests.CheckExtra (0 ms) +9: [ OK ] XvgTests.CheckExtra (4 ms) 9: [ RUN ] XvgTests.ReadIncorrect 9: [ OK ] XvgTests.ReadIncorrect (0 ms) -9: [----------] 4 tests from XvgTests (1 ms total) +9: [----------] 4 tests from XvgTests (6 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 59 tests from 5 test suites ran. (13 ms total) +9: [==========] 59 tests from 5 test suites ran. (37 ms total) 9: [ PASSED ] 59 tests. - 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.04 sec + 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.08 sec test 10 Start 10: TestUtilsMpiUnitTests @@ -87054,13 +87064,13 @@ 10: [----------] Global test environment set-up. 10: [----------] 1 test from MpiSelfTest 10: [ RUN ] MpiSelfTest.Runs -10: [ OK ] MpiSelfTest.Runs (9 ms) -10: [----------] 1 test from MpiSelfTest (9 ms total) +10: [ OK ] MpiSelfTest.Runs (23 ms) +10: [----------] 1 test from MpiSelfTest (23 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 1 test from 1 test suite ran. (9 ms total) +10: [==========] 1 test from 1 test suite ran. (23 ms total) 10: [ PASSED ] 1 test. -10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.03 sec +10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.08 sec test 11 Start 11: UtilityUnitTests @@ -87187,7 +87197,7 @@ 11: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 11: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 11: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) -11: [----------] 9 tests from ArrayRefTest/0 (3 ms total) +11: [----------] 9 tests from ArrayRefTest/0 (0 ms total) 11: 11: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 11: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks @@ -87250,7 +87260,7 @@ 11: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 11: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 11: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) -11: [----------] 9 tests from ArrayRefTest/3 (1 ms total) +11: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 11: 11: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 11: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks @@ -87460,7 +87470,7 @@ 11: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 11: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 11: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) -11: [----------] 9 tests from ArrayRefTest/13 (0 ms total) +11: [----------] 9 tests from ArrayRefTest/13 (4 ms total) 11: 11: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 11: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks @@ -87671,7 +87681,7 @@ 11: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 11: [ RUN ] TreeValueTransformTest.ScopedTransformRules 11: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) -11: [----------] 6 tests from TreeValueTransformTest (0 ms total) +11: [----------] 6 tests from TreeValueTransformTest (1 ms total) 11: 11: [----------] 1 test from TreeValueTransformErrorTest 11: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -87696,8 +87706,8 @@ 11: [ RUN ] ListOfLists.ExtractsAndRestores 11: [ OK ] ListOfLists.ExtractsAndRestores (0 ms) 11: [ RUN ] ListOfLists.AppendsListOfListsWithOffset -11: [ OK ] ListOfLists.AppendsListOfListsWithOffset (0 ms) -11: [----------] 9 tests from ListOfLists (0 ms total) +11: [ OK ] ListOfLists.AppendsListOfListsWithOffset (8 ms) +11: [----------] 9 tests from ListOfLists (8 ms total) 11: 11: [----------] 7 tests from LoggerTest 11: [ RUN ] LoggerTest.EmptyLoggerWorks @@ -87714,7 +87724,7 @@ 11: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 11: [ RUN ] LoggerTest.LogsToStreamAndFile 11: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -11: [----------] 7 tests from LoggerTest (0 ms total) +11: [----------] 7 tests from LoggerTest (1 ms total) 11: 11: [----------] 4 tests from MDModulesNotifierTest 11: [ RUN ] MDModulesNotifierTest.AddConsumer @@ -87801,7 +87811,7 @@ 11: [ OK ] StringToEnumValueConverterTest.CaseAndDashInsensitiveStringComparisonWorksWithStripping (0 ms) 11: [ RUN ] StringToEnumValueConverterTest.CustomConverterWorks 11: [ OK ] StringToEnumValueConverterTest.CustomConverterWorks (0 ms) -11: [----------] 7 tests from StringToEnumValueConverterTest (0 ms total) +11: [----------] 7 tests from StringToEnumValueConverterTest (4 ms total) 11: 11: [----------] 9 tests from StringUtilityTest 11: [ RUN ] StringUtilityTest.StartsWith @@ -88025,12 +88035,12 @@ 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 386 tests from 61 test suites ran. (15 ms total) +11: [==========] 386 tests from 61 test suites ran. (28 ms total) 11: [ PASSED ] 386 tests. 11: 11: YOU HAVE 1 DISABLED TEST 11: -11/81 Test #11: UtilityUnitTests ............................... Passed 0.05 sec +11/81 Test #11: UtilityUnitTests ............................... Passed 0.14 sec test 12 Start 12: UtilityMpiUnitTests @@ -88041,15 +88051,15 @@ 12: [----------] Global test environment set-up. 12: [----------] 2 tests from PhysicalNodeCommunicatorTest 12: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (7 ms) +12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (27 ms) 12: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (9 ms) -12: [----------] 2 tests from PhysicalNodeCommunicatorTest (17 ms total) +12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (27 ms) +12: [----------] 2 tests from PhysicalNodeCommunicatorTest (55 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 2 tests from 1 test suite ran. (17 ms total) +12: [==========] 2 tests from 1 test suite ran. (60 ms total) 12: [ PASSED ] 2 tests. -12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.03 sec +12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.10 sec test 13 Start 13: GmxlibTests @@ -88066,7 +88076,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (4 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 @@ -88112,11 +88122,11 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (8 ms) 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 (7 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 @@ -88168,7 +88178,7 @@ 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 (5 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 @@ -88196,19 +88206,19 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (8 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 (28 ms total) +13: [----------] 72 tests from NBInteraction/NonbondedFepTest (33 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 72 tests from 1 test suite ran. (28 ms total) +13: [==========] 72 tests from 1 test suite ran. (33 ms total) 13: [ PASSED ] 72 tests. -13/81 Test #13: GmxlibTests .................................... Passed 0.07 sec +13/81 Test #13: GmxlibTests .................................... Passed 0.13 sec test 14 Start 14: MdlibUnitTest @@ -88220,7 +88230,7 @@ 14: [----------] 1 test from VerletBufferConstraintTest 14: [ RUN ] VerletBufferConstraintTest.EqualMasses 14: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) -14: [----------] 1 test from VerletBufferConstraintTest (0 ms total) +14: [----------] 1 test from VerletBufferConstraintTest (4 ms total) 14: 14: [----------] 6 tests from CalcvirTest 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox @@ -88313,7 +88323,7 @@ 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 @@ -88333,7 +88343,7 @@ 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: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (4 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 @@ -88353,45 +88363,45 @@ 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 (16 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (29 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (6 ms) -14: [----------] 14 tests from WithParameters/ConstraintsTest (27 ms total) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (32 ms) +14: [----------] 14 tests from WithParameters/ConstraintsTest (81 ms total) 14: 14: [----------] 11 tests from WithParameters/EnergyOutputTest 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 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 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (5 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 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (8 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 (11 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 (43 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 (2 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (7 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 (9 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (5 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 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 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: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (6 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 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (7 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 (1 ms) -14: [----------] 11 tests from WithParameters/EnergyOutputTest (37 ms total) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (2 ms) +14: [----------] 11 tests from WithParameters/EnergyOutputTest (95 ms total) 14: 14: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -88536,28 +88546,28 @@ 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 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (11 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (39 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 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (4 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (8 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (5 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (11 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (11 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (9 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (7 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (7 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -14: [----------] 16 tests from WithParameters/LeapFrogTest (36 ms total) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (7 ms) +14: [----------] 16 tests from WithParameters/LeapFrogTest (116 ms total) 14: 14: [----------] 13 tests from WithParameters/SettleTest 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -88571,7 +88581,7 @@ 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (4 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 @@ -88579,19 +88589,19 @@ 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (12 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (7 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -14: [----------] 13 tests from WithParameters/SettleTest (8 ms total) +14: [----------] 13 tests from WithParameters/SettleTest (32 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 155 tests from 17 test suites ran. (114 ms total) +14: [==========] 155 tests from 17 test suites ran. (335 ms total) 14: [ PASSED ] 155 tests. -14/81 Test #14: MdlibUnitTest .................................. Passed 0.29 sec +14/81 Test #14: MdlibUnitTest .................................. Passed 0.57 sec test 15 Start 15: AwhTest @@ -88621,8 +88631,8 @@ 15: 15: [----------] 1 test from BiasSharingTest 15: [ RUN ] BiasSharingTest.SharingWorks -15: [ OK ] BiasSharingTest.SharingWorks (43 ms) -15: [----------] 1 test from BiasSharingTest (43 ms total) +15: [ OK ] BiasSharingTest.SharingWorks (117 ms) +15: [----------] 1 test from BiasSharingTest (117 ms total) 15: 15: [----------] 1 test from BiasFepLambdaStateTest 15: [ RUN ] BiasFepLambdaStateTest.DetectsCovering @@ -88646,7 +88656,7 @@ 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 (4 ms total) +15: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 15: 15: [----------] 2 tests from WithParameters/BiasStateTest 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -88657,19 +88667,19 @@ 15: 15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (8 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (8 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms) -15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (34 ms total) +15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (33 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 21 tests from 8 test suites ran. (89 ms total) +15: [==========] 21 tests from 8 test suites ran. (161 ms total) 15: [ PASSED ] 21 tests. -15/81 Test #15: AwhTest ........................................ Passed 0.12 sec +15/81 Test #15: AwhTest ........................................ Passed 0.20 sec test 16 Start 16: DensityFittingAppliedForcesUnitTest @@ -88724,10 +88734,10 @@ 16: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 16: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 16: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -16: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) +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 0.02 sec test 17 @@ -88773,7 +88783,7 @@ 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 -1736543460 +17: Setting the LD random seed to -806356137 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -88784,7 +88794,7 @@ 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 (14 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]: @@ -88808,7 +88818,7 @@ 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 -1359577218 +17: Setting the LD random seed to -687868229 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -88819,7 +88829,7 @@ 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 (14 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]: @@ -88843,7 +88853,7 @@ 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 2113312519 +17: Setting the LD random seed to 2045734351 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -88854,7 +88864,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (9 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]: @@ -88878,7 +88888,7 @@ 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 -549716666 +17: Setting the LD random seed to -41005 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -88898,7 +88908,7 @@ 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 (20 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (47 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]: @@ -88933,7 +88943,7 @@ 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 2113928557 +17: Setting the LD random seed to 1768791031 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -88955,7 +88965,7 @@ 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 (19 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (48 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -88978,7 +88988,7 @@ 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 2143264717 +17: Setting the LD random seed to -1103434038 17: 17: Generated 3 of the 6 non-bonded parameter combinations 17: @@ -88990,8 +89000,8 @@ 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 (7 ms) -17: [----------] 7 tests from QMMMTopologyPreprocessorTest (66 ms total) +17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (14 ms) +17: [----------] 7 tests from QMMMTopologyPreprocessorTest (149 ms total) 17: 17: [----------] 9 tests from QMMMOptionsTest 17: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -89025,9 +89035,9 @@ 17: [----------] 1 test from QMMMTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 21 tests from 5 test suites ran. (68 ms total) +17: [==========] 21 tests from 5 test suites ran. (152 ms total) 17: [ PASSED ] 21 tests. -17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.09 sec +17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.21 sec test 18 Start 18: AppliedForcesUnitTest @@ -89048,7 +89058,7 @@ 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 0.03 sec +18/81 Test #18: AppliedForcesUnitTest .......................... Passed 0.04 sec test 19 Start 19: ListedForcesTest @@ -89175,7 +89185,7 @@ 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 (5 ms total) 19: 19: [----------] 18 tests from Dihedral/ListedForcesTest 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -89280,7 +89290,7 @@ 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 (4 ms total) +19: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 19: 19: [----------] 3 tests from BondZeroLength/ListedForcesTest 19: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -89349,9 +89359,9 @@ 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 132 tests from 9 test suites ran. (26 ms total) +19: [==========] 132 tests from 9 test suites ran. (22 ms total) 19: [ PASSED ] 132 tests. -19/81 Test #19: ListedForcesTest ............................... Passed 0.08 sec +19/81 Test #19: ListedForcesTest ............................... Passed 0.10 sec test 20 Start 20: NbnxmTests @@ -89402,7 +89412,7 @@ 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 0.05 sec test 21 Start 21: CommandLineUnitTests @@ -89449,8 +89459,8 @@ 21: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 21: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 21: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames -21: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) -21: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) +21: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (4 ms) +21: [----------] 6 tests from CommandLineModuleManagerTest (5 ms total) 21: 21: [----------] 13 tests from CommandLineParserTest 21: [ RUN ] CommandLineParserTest.HandlesSingleValues @@ -89550,12 +89560,12 @@ 21: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 21: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 21: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -21: [----------] 22 tests from ParseCommonArgsTest (3 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. (8 ms total) +21: [==========] 60 tests from 7 test suites ran. (11 ms total) 21: [ PASSED ] 60 tests. -21/81 Test #21: CommandLineUnitTests ........................... Passed 0.03 sec +21/81 Test #21: CommandLineUnitTests ........................... Passed 0.05 sec test 22 Start 22: DomDecTests @@ -89591,7 +89601,7 @@ 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 0.02 sec +22/81 Test #22: DomDecTests .................................... Passed 0.04 sec test 23 Start 23: DomDecMpiTests @@ -89602,19 +89612,19 @@ 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 (31 ms) 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (23 ms) +23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (27 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (8 ms) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (27 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (10 ms) -23: [----------] 4 tests from HaloExchangeTest (55 ms total) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (31 ms) +23: [----------] 4 tests from HaloExchangeTest (119 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 4 tests from 1 test suite ran. (55 ms total) +23: [==========] 4 tests from 1 test suite ran. (119 ms total) 23: [ PASSED ] 4 tests. -23/81 Test #23: DomDecMpiTests ................................. Passed 0.22 sec +23/81 Test #23: DomDecMpiTests ................................. Passed 0.30 sec test 24 Start 24: EwaldUnitTests @@ -89640,7 +89650,7 @@ 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (278 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 @@ -89650,21 +89660,21 @@ 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (4 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 (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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (7 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 (2 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (9 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 (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (4 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 @@ -89672,9 +89682,9 @@ 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 (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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (10 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 (2 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 @@ -89684,15 +89694,15 @@ 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 (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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (9 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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (6 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: [ 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 (3 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 (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -89702,39 +89712,39 @@ 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 (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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (9 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (1 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (6 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 (7 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 (7 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 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (9 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 (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 (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (5 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 (7 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 (9 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (1 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (1 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 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 (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread @@ -89742,15 +89752,15 @@ 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 (1 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (3 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 (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (12 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 (4 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 -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (8 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 @@ -89760,11 +89770,11 @@ 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 (8 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 (1 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 (10 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 @@ -89780,9 +89790,9 @@ 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: [ 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 (10 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (6 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 @@ -89792,15 +89802,15 @@ 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 (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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (2 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (1 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 (2 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (3 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (3 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 (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread @@ -89812,13 +89822,13 @@ 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (1 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 (2 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 (2 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (3 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 (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -89832,17 +89842,17 @@ 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: [ 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 (3 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 (3 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 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 (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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (1 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 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 (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread @@ -89852,10 +89862,10 @@ 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 (3 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (4 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 (3 ms) -24: [----------] 108 tests from Pme_SplineAndSpreadTest (168 ms total) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (4 ms) +24: [----------] 108 tests from Pme_SplineAndSpreadTest (639 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_ @@ -89887,9 +89897,9 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_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_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (1 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -89935,7 +89945,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_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_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_ (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_ (2 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 (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_ @@ -90001,7 +90011,7 @@ 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_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_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (1 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_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: @@ -90017,7 +90027,7 @@ 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: [ 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 (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_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_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -90033,7 +90043,7 @@ 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_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_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (1 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_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: @@ -90047,9 +90057,9 @@ 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_ (0 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_ (1 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: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 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_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -90111,10 +90121,10 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -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: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (1 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 (24 ms total) +24: [----------] 64 tests from Pme_SolveTest (32 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_ @@ -90148,7 +90158,7 @@ 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy -24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) +24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (1 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_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: @@ -90196,7 +90206,7 @@ 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 (0 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 (1 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: @@ -90245,7 +90255,7 @@ 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 (10 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_ @@ -90277,9 +90287,9 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_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_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: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (1 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 (0 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 (1 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: @@ -90309,7 +90319,7 @@ 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_ (0 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_ (1 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_ @@ -90325,9 +90335,9 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (1 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (1 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_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: @@ -90341,7 +90351,7 @@ 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_ (0 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_ (1 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 (1 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_ @@ -90359,7 +90369,7 @@ 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_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_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (1 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_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: @@ -90376,7 +90386,7 @@ 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 (14 ms total) +24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (17 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_ @@ -90440,9 +90450,9 @@ 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_ (0 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_ (1 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: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 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_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -90472,7 +90482,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_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_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (1 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_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_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -90570,7 +90580,7 @@ 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_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_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_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: @@ -90584,7 +90594,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (1 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ @@ -90635,7 +90645,7 @@ 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 (22 ms total) +24: [----------] 64 tests from PmeDiffEps_SolveTest (27 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 @@ -90782,7 +90792,7 @@ 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 (24 ms total) +24: [----------] 72 tests from Pme_GatherTest (30 ms total) 24: 24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -90792,22 +90802,22 @@ 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 (3 ms) +24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (4 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (4 ms total) 24: 24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (4 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (5 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (4 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 @@ -90815,7 +90825,7 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 @@ -90823,33 +90833,33 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (7 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (8 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (5 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (5 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (4 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (4 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (5 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) -24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (84 ms total) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (3 ms) +24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (82 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 407 tests from 9 test suites ran. (351 ms total) +24: [==========] 407 tests from 9 test suites ran. (845 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_ @@ -90948,7 +90958,7 @@ 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 0.54 sec +24/81 Test #24: EwaldUnitTests ................................. Passed 1.10 sec test 25 Start 25: FFTUnitTests @@ -90959,50 +90969,50 @@ 25: [----------] Global test environment set-up. 25: [----------] 2 tests from ManyFFTTest 25: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (16 ms) +25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (41 ms) 25: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (28 ms) -25: [----------] 2 tests from ManyFFTTest (46 ms total) +25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (75 ms) +25: [----------] 2 tests from ManyFFTTest (126 ms total) 25: 25: [----------] 1 test from FFTTest 25: [ RUN ] FFTTest.Real2DLength18_15Test -25: [ OK ] FFTTest.Real2DLength18_15Test (7 ms) -25: [----------] 1 test from FFTTest (8 ms total) +25: [ OK ] FFTTest.Real2DLength18_15Test (18 ms) +25: [----------] 1 test from FFTTest (18 ms total) 25: 25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (5 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (1 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 (10 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (4 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (11 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (3 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (13 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 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 (15 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (47 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (24 ms) -25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (55 ms total) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (36 ms) +25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (130 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 (2 ms) 25: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (5 ms) -25: [----------] 2 tests from Works/ParameterizedFFTTest3D (7 ms total) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (12 ms) +25: [----------] 2 tests from Works/ParameterizedFFTTest3D (15 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 15 tests from 4 test suites ran. (117 ms total) +25: [==========] 15 tests from 4 test suites ran. (291 ms total) 25: [ PASSED ] 15 tests. -25/81 Test #25: FFTUnitTests ................................... Passed 0.27 sec +25/81 Test #25: FFTUnitTests ................................... Passed 0.47 sec test 26 Start 26: GpuUtilsUnitTests @@ -91206,9 +91216,9 @@ 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. (2 ms total) 26: [ PASSED ] 64 tests. -26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.18 sec +26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.19 sec test 27 Start 27: HardwareUnitTests @@ -91219,19 +91229,19 @@ 27: [----------] Global test environment set-up. 27: [----------] 1 test from CpuInfoTest 27: [ RUN ] CpuInfoTest.SupportLevel -27: [ OK ] CpuInfoTest.SupportLevel (49 ms) -27: [----------] 1 test from CpuInfoTest (49 ms total) +27: [ OK ] CpuInfoTest.SupportLevel (35 ms) +27: [----------] 1 test from CpuInfoTest (35 ms total) 27: 27: [----------] 4 tests from HardwareTopologyTest 27: [ RUN ] HardwareTopologyTest.Execute -27: [ OK ] HardwareTopologyTest.Execute (84 ms) +27: [ OK ] HardwareTopologyTest.Execute (113 ms) 27: [ RUN ] HardwareTopologyTest.HwlocExecute -27: [ OK ] HardwareTopologyTest.HwlocExecute (79 ms) +27: [ OK ] HardwareTopologyTest.HwlocExecute (107 ms) 27: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (72 ms) +27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (123 ms) 27: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (68 ms) -27: [----------] 4 tests from HardwareTopologyTest (304 ms total) +27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (147 ms) +27: [----------] 4 tests from HardwareTopologyTest (493 ms total) 27: 27: [----------] 1 test from DevicesManagerTest 27: [ RUN ] DevicesManagerTest.Serialization @@ -91240,56 +91250,56 @@ 27: 27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (6 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 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 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (5 ms total) +27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (22 ms total) 27: 27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (25 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (6 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 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 (5 ms total) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) +27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (35 ms total) 27: 27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (12 ms) 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (14 ms total) 27: 27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) -27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (2 ms total) +27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (154 ms) +27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (155 ms total) 27: 27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (2 ms total) +27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (143 ms) +27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (143 ms total) 27: 27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 27: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (4 ms) -27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (5 ms total) +27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (232 ms) +27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (232 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 21 tests from 9 test suites ran. (378 ms total) +27: [==========] 21 tests from 9 test suites ran. (1132 ms total) 27: [ PASSED ] 21 tests. -27/81 Test #27: HardwareUnitTests .............................. Passed 0.40 sec +27/81 Test #27: HardwareUnitTests .............................. Passed 1.16 sec test 28 Start 28: MathUnitTests @@ -91381,14 +91391,14 @@ 28: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (32 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (46 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (33 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (37 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (2 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (3 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) -28: [----------] 12 tests from DensitySimilarityTest (68 ms total) +28: [----------] 12 tests from DensitySimilarityTest (87 ms total) 28: 28: [----------] 6 tests from StructureSimilarityTest 28: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -91440,7 +91450,7 @@ 28: [ RUN ] FunctionTest.InvsqrtInteger 28: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 28: [ RUN ] FunctionTest.InvcbrtFloat -28: [ OK ] FunctionTest.InvcbrtFloat (0 ms) +28: [ OK ] FunctionTest.InvcbrtFloat (6 ms) 28: [ RUN ] FunctionTest.InvcbrtDouble 28: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 28: [ RUN ] FunctionTest.InvcbrtInteger @@ -91467,7 +91477,7 @@ 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 28: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -28: [----------] 21 tests from FunctionTest (2 ms total) +28: [----------] 21 tests from FunctionTest (8 ms total) 28: 28: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 28: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -92015,9 +92025,9 @@ 28: [----------] 39 tests from RVecTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 301 tests from 38 test suites ran. (74 ms total) +28: [==========] 301 tests from 38 test suites ran. (100 ms total) 28: [ PASSED ] 301 tests. -28/81 Test #28: MathUnitTests .................................. Passed 0.11 sec +28/81 Test #28: MathUnitTests .................................. Passed 0.21 sec test 29 Start 29: MdrunUtilityUnitTests @@ -92050,25 +92060,25 @@ 29: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 29: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced -29: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (1 ms) +29: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 29: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 29: NOTE: Affinity setting failed. -29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) +29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (1 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (5 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (15 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (11 ms) 29: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -29: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) +29: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (7 ms) 29: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 29: NOTE: Affinity setting for 1/2 threads failed. -29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -29: [----------] 17 tests from ThreadAffinityTest (10 ms total) +29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (8 ms) +29: [----------] 17 tests from ThreadAffinityTest (47 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 17 tests from 1 test suite ran. (10 ms total) +29: [==========] 17 tests from 1 test suite ran. (47 ms total) 29: [ PASSED ] 17 tests. -29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.03 sec +29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.07 sec test 30 Start 30: MdrunUtilityMpiUnitTests @@ -92079,40 +92089,40 @@ 30: [----------] Global test environment set-up. 30: [----------] 6 tests from ThreadAffinityMultiRankTest 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (33 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (55 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (57 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (99 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (40 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (59 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (75 ms) +30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (39 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (75 ms) +30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (83 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (91 ms) -30: [----------] 6 tests from ThreadAffinityMultiRankTest (375 ms total) +30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (64 ms) +30: [----------] 6 tests from ThreadAffinityMultiRankTest (404 ms total) 30: 30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (43 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (104 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (51 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (87 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (39 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (55 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (147 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (179 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (43 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (67 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (66 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (87 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (59 ms) -30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (454 ms total) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (75 ms) +30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (659 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 13 tests from 2 test suites ran. (830 ms total) +30: [==========] 13 tests from 2 test suites ran. (1063 ms total) 30: [ PASSED ] 13 tests. -30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 0.85 sec +30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 1.09 sec test 31 Start 31: MDSpanTests @@ -92209,7 +92219,7 @@ 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 0.06 sec test 32 Start 32: MdtypesUnitTest @@ -92233,8 +92243,8 @@ 32: [ RUN ] CheckpointDataTest.SingleDataTest 32: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) 32: [ RUN ] CheckpointDataTest.MultiDataTest -32: [ OK ] CheckpointDataTest.MultiDataTest (7 ms) -32: [----------] 2 tests from CheckpointDataTest (9 ms total) +32: [ OK ] CheckpointDataTest.MultiDataTest (15 ms) +32: [----------] 2 tests from CheckpointDataTest (17 ms total) 32: 32: [----------] 7 tests from ForceBuffers 32: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -92314,7 +92324,7 @@ 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks2 32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks2 (0 ms) 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 -32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 (0 ms) +32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseOverMultipleSteps/numSubscribers3numRanks3 (8 ms) 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks1 32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks1 (0 ms) 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWithoutAllNeedingReduction/numSubscribers0numRanks2 @@ -92387,7 +92397,7 @@ 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 (2 ms total) +32: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (11 ms total) 32: 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 32: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -92423,9 +92433,9 @@ 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. (28 ms total) 32: [ PASSED ] 93 tests. -32/81 Test #32: MdtypesUnitTest ................................ Passed 0.05 sec +32/81 Test #32: MdtypesUnitTest ................................ Passed 0.09 sec test 33 Start 33: OnlineHelpUnitTests @@ -92488,12 +92498,12 @@ 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. (2 ms total) 33: [ PASSED ] 22 tests. -33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.03 sec +33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.06 sec test 34 Start 34: OptionsUnitTests @@ -92708,7 +92718,7 @@ 34: [----------] 1 test from TimeUnitManagerTest 34: [ RUN ] TimeUnitManagerTest.BasicOperations 34: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) -34: [----------] 1 test from TimeUnitManagerTest (13 ms total) +34: [----------] 1 test from TimeUnitManagerTest (0 ms total) 34: 34: [----------] 4 tests from TimeUnitBehaviorTest 34: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue @@ -92776,12 +92786,12 @@ 34: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 34: [ RUN ] TreeValueSupportTest.SupportsEnumOption 34: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -34: [----------] 7 tests from TreeValueSupportTest (0 ms total) +34: [----------] 7 tests from TreeValueSupportTest (1 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 111 tests from 18 test suites ran. (17 ms total) +34: [==========] 111 tests from 18 test suites ran. (5 ms total) 34: [ PASSED ] 111 tests. -34/81 Test #34: OptionsUnitTests ............................... Passed 0.04 sec +34/81 Test #34: OptionsUnitTests ............................... Passed 0.09 sec test 35 Start 35: PbcutilUnitTest @@ -92858,7 +92868,7 @@ 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (8 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 @@ -92869,12 +92879,12 @@ 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 (6 ms total) +35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (15 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 33 tests from 5 test suites ran. (7 ms total) +35: [==========] 33 tests from 5 test suites ran. (16 ms total) 35: [ PASSED ] 33 tests. -35/81 Test #35: PbcutilUnitTest ................................ Passed 0.03 sec +35/81 Test #35: PbcutilUnitTest ................................ Passed 0.08 sec test 36 Start 36: RandomUnitTests @@ -93002,9 +93012,9 @@ 36: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 44 tests from 10 test suites ran. (3 ms total) +36: [==========] 44 tests from 10 test suites ran. (4 ms total) 36: [ PASSED ] 44 tests. -36/81 Test #36: RandomUnitTests ................................ Passed 0.03 sec +36/81 Test #36: RandomUnitTests ................................ Passed 0.06 sec test 37 Start 37: RestraintTests @@ -93032,26 +93042,26 @@ 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 (1 ms) +38: [ OK ] SplineTableTest/0.HandlesIncorrectInput (2 ms) 38: [ RUN ] SplineTableTest/0.Sinc 38: [ OK ] SplineTableTest/0.Sinc (0 ms) 38: [ RUN ] SplineTableTest/0.LJ12 -38: [ OK ] SplineTableTest/0.LJ12 (23 ms) +38: [ OK ] SplineTableTest/0.LJ12 (24 ms) 38: [ RUN ] SplineTableTest/0.PmeCorrection 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 (1 ms) +38: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/0.TwoFunctions -38: [ OK ] SplineTableTest/0.TwoFunctions (36 ms) +38: [ OK ] SplineTableTest/0.TwoFunctions (48 ms) 38: [ RUN ] SplineTableTest/0.ThreeFunctions -38: [ OK ] SplineTableTest/0.ThreeFunctions (38 ms) +38: [ OK ] SplineTableTest/0.ThreeFunctions (53 ms) 38: [ RUN ] SplineTableTest/0.Simd -38: [ OK ] SplineTableTest/0.Simd (6 ms) +38: [ OK ] SplineTableTest/0.Simd (7 ms) 38: [ RUN ] SplineTableTest/0.SimdTwoFunctions -38: [ OK ] SplineTableTest/0.SimdTwoFunctions (34 ms) -38: [----------] 10 tests from SplineTableTest/0 (145 ms total) +38: [ OK ] SplineTableTest/0.SimdTwoFunctions (35 ms) +38: [----------] 10 tests from SplineTableTest/0 (175 ms total) 38: 38: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 38: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -93059,7 +93069,7 @@ 38: [ RUN ] SplineTableTest/1.Sinc 38: [ OK ] SplineTableTest/1.Sinc (1 ms) 38: [ RUN ] SplineTableTest/1.LJ12 -38: [ OK ] SplineTableTest/1.LJ12 (44 ms) +38: [ OK ] SplineTableTest/1.LJ12 (97 ms) 38: [ RUN ] SplineTableTest/1.PmeCorrection 38: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 38: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -93067,19 +93077,19 @@ 38: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 38: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/1.TwoFunctions -38: [ OK ] SplineTableTest/1.TwoFunctions (95 ms) +38: [ OK ] SplineTableTest/1.TwoFunctions (233 ms) 38: [ RUN ] SplineTableTest/1.ThreeFunctions -38: [ OK ] SplineTableTest/1.ThreeFunctions (106 ms) +38: [ OK ] SplineTableTest/1.ThreeFunctions (237 ms) 38: [ RUN ] SplineTableTest/1.Simd -38: [ OK ] SplineTableTest/1.Simd (17 ms) +38: [ OK ] SplineTableTest/1.Simd (45 ms) 38: [ RUN ] SplineTableTest/1.SimdTwoFunctions -38: [ OK ] SplineTableTest/1.SimdTwoFunctions (81 ms) -38: [----------] 10 tests from SplineTableTest/1 (351 ms total) +38: [ OK ] SplineTableTest/1.SimdTwoFunctions (186 ms) +38: [----------] 10 tests from SplineTableTest/1 (807 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 20 tests from 2 test suites ran. (497 ms total) +38: [==========] 20 tests from 2 test suites ran. (983 ms total) 38: [ PASSED ] 20 tests. -38/81 Test #38: TableUnitTests ................................. Passed 0.52 sec +38/81 Test #38: TableUnitTests ................................. Passed 1.02 sec test 39 Start 39: TaskAssignmentUnitTests @@ -93103,7 +93113,7 @@ 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 0.02 sec +39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.03 sec test 40 Start 40: GmxTimingTests @@ -93130,7 +93140,7 @@ 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 0.02 sec +40/81 Test #40: GmxTimingTests ................................. Passed 0.03 sec test 41 Start 41: TopologyTest @@ -93193,7 +93203,7 @@ 41: [ RUN ] StringTableTest.ThrowsOutOfRange 41: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 41: [ RUN ] StringTableTest.StringCompareIsCorrect -41: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) +41: [ OK ] StringTableTest.StringCompareIsCorrect (2 ms) 41: [ RUN ] StringTableTest.AddTwoDistinctEntries 41: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 41: [ RUN ] StringTableTest.TryToAddDuplicates @@ -93210,7 +93220,7 @@ 41: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 41: [ RUN ] StringTableTest.CanCopyToLegacyTable 41: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -41: [----------] 13 tests from StringTableTest (1 ms total) +41: [----------] 13 tests from StringTableTest (3 ms total) 41: 41: [----------] 6 tests from LegacySymtabTest 41: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -93241,7 +93251,7 @@ 41: [----------] 5 tests from TopSortTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 40 tests from 7 test suites ran. (2 ms total) +41: [==========] 40 tests from 7 test suites ran. (4 ms total) 41: [ PASSED ] 40 tests. 41/81 Test #41: TopologyTest ................................... Passed 0.03 sec test 42 @@ -93272,7 +93282,7 @@ 42: [----------] 8 tests from PullTest (0 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 8 tests from 1 test suite ran. (0 ms total) +42: [==========] 8 tests from 1 test suite ran. (1 ms total) 42: [ PASSED ] 8 tests. 42/81 Test #42: PullTest ....................................... Passed 0.03 sec test 43 @@ -93651,7 +93661,7 @@ 43: 43: [----------] 56 tests from SimdMathTest 43: [ RUN ] SimdMathTest.generateTestPointsDouble -43: [ OK ] SimdMathTest.generateTestPointsDouble (0 ms) +43: [ OK ] SimdMathTest.generateTestPointsDouble (11 ms) 43: [ RUN ] SimdMathTest.copysign 43: [ OK ] SimdMathTest.copysign (0 ms) 43: [ RUN ] SimdMathTest.invsqrt @@ -93673,15 +93683,15 @@ 43: [ RUN ] SimdMathTest.invcbrt 43: [ OK ] SimdMathTest.invcbrt (2 ms) 43: [ RUN ] SimdMathTest.log2 -43: [ OK ] SimdMathTest.log2 (1 ms) +43: [ OK ] SimdMathTest.log2 (0 ms) 43: [ RUN ] SimdMathTest.log 43: [ OK ] SimdMathTest.log (0 ms) 43: [ RUN ] SimdMathTest.exp2 -43: [ OK ] SimdMathTest.exp2 (4 ms) +43: [ OK ] SimdMathTest.exp2 (5 ms) 43: [ RUN ] SimdMathTest.exp2Unsafe 43: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 43: [ RUN ] SimdMathTest.exp -43: [ OK ] SimdMathTest.exp (9 ms) +43: [ OK ] SimdMathTest.exp (5 ms) 43: [ RUN ] SimdMathTest.expUnsafe 43: [ OK ] SimdMathTest.expUnsafe (1 ms) 43: [ RUN ] SimdMathTest.pow @@ -93689,7 +93699,7 @@ 43: [ RUN ] SimdMathTest.powUnsafe 43: [ OK ] SimdMathTest.powUnsafe (0 ms) 43: [ RUN ] SimdMathTest.erf -43: [ OK ] SimdMathTest.erf (1 ms) +43: [ OK ] SimdMathTest.erf (2 ms) 43: [ RUN ] SimdMathTest.erfc 43: [ OK ] SimdMathTest.erfc (1 ms) 43: [ RUN ] SimdMathTest.sin @@ -93697,7 +93707,7 @@ 43: [ RUN ] SimdMathTest.cos 43: [ OK ] SimdMathTest.cos (2 ms) 43: [ RUN ] SimdMathTest.tan -43: [ OK ] SimdMathTest.tan (2 ms) +43: [ OK ] SimdMathTest.tan (3 ms) 43: [ RUN ] SimdMathTest.asin 43: [ OK ] SimdMathTest.asin (1 ms) 43: [ RUN ] SimdMathTest.acos @@ -93709,31 +93719,31 @@ 43: [ RUN ] SimdMathTest.pmeForceCorrection 43: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrection -43: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) +43: [ OK ] SimdMathTest.pmePotentialCorrection (1 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: [ OK ] SimdMathTest.sqrtSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.invSingleAccuracy -43: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.cbrtSingleAccuracy -43: [ OK ] SimdMathTest.cbrtSingleAccuracy (5 ms) +43: [ OK ] SimdMathTest.cbrtSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 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: [ OK ] SimdMathTest.logSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.exp2SingleAccuracy 43: [ OK ] SimdMathTest.exp2SingleAccuracy (4 ms) 43: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 43: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracy -43: [ OK ] SimdMathTest.expSingleAccuracy (4 ms) +43: [ OK ] SimdMathTest.expSingleAccuracy (7 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.powSingleAccuracy @@ -93743,9 +93753,9 @@ 43: [ RUN ] SimdMathTest.erfSingleAccuracy 43: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.erfcSingleAccuracy -43: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.erfcSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.sinSingleAccuracy -43: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.sinSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.cosSingleAccuracy 43: [ OK ] SimdMathTest.cosSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.tanSingleAccuracy @@ -93759,10 +93769,10 @@ 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 (86 ms total) +43: [----------] 56 tests from SimdMathTest (100 ms total) 43: 43: [----------] 1 test from EmptyArrayRefTest 43: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -93835,9 +93845,9 @@ 43: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 247 tests from 19 test suites ran. (88 ms total) +43: [==========] 247 tests from 19 test suites ran. (103 ms total) 43: [ PASSED ] 247 tests. -43/81 Test #43: SimdUnitTests .................................. Passed 0.12 sec +43/81 Test #43: SimdUnitTests .................................. Passed 0.14 sec test 44 Start 44: CompatibilityHelpersTests @@ -93885,7 +93895,7 @@ 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 0.04 sec +44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.02 sec test 45 Start 45: GmxAnaTest @@ -93926,8 +93936,8 @@ 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 (1029 ms) -45: [----------] 1 test from GmxChiTest (1155 ms total) +45: [ OK ] GmxChiTest.gmxchiWorksWithAll (1290 ms) +45: [----------] 1 test from GmxChiTest (1440 ms total) 45: 45: [----------] 10 tests from MindistTest 45: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -93941,7 +93951,7 @@ 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 (19 ms) +45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (22 ms) 45: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -93953,7 +93963,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 2: 'atom3' 45: Selected 3: 'atoms12' -45: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (8 ms) +45: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (9 ms) 45: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -93977,7 +93987,7 @@ 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 (0 ms) +45: [ OK ] MindistTest.mindistPicksUpContacts (2 ms) 45: [ RUN ] MindistTest.ngWorks 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -94051,7 +94061,7 @@ 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 (34 ms total) +45: [----------] 10 tests from MindistTest (40 ms total) 45: 45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -94061,7 +94071,7 @@ 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 (9 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -94083,7 +94093,7 @@ 45: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 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/3 (1 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (3 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -94099,12 +94109,12 @@ 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 (1 ms) -45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (7 ms total) +45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (19 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 22 tests from 4 test suites ran. (1198 ms total) +45: [==========] 22 tests from 4 test suites ran. (1501 ms total) 45: [ PASSED ] 22 tests. -45/81 Test #45: GmxAnaTest ..................................... Passed 1.23 sec +45/81 Test #45: GmxAnaTest ..................................... Passed 1.53 sec test 46 Start 46: GmxPreprocessTests @@ -94133,8 +94143,8 @@ 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 (0 ms) -46: [----------] 4 tests from GenconfTest (2 ms total) +46: [ OK ] GenconfTest.nbox_rot_Works (1 ms) +46: [----------] 4 tests from GenconfTest (3 ms total) 46: 46: [----------] 2 tests from GenionTest 46: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -94178,7 +94188,7 @@ 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 2145906655 +46: Setting the LD random seed to 1744760825 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -94196,7 +94206,7 @@ 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 (527 ms) +46: [ OK ] GenionTest.HighConcentrationIonPlacement (611 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]: @@ -94222,7 +94232,7 @@ 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 -235082580 +46: Setting the LD random seed to -1214546691 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -94237,8 +94247,8 @@ 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 (496 ms) -46: [----------] 2 tests from GenionTest (1024 ms total) +46: [ OK ] GenionTest.NoIonPlacement (716 ms) +46: [----------] 2 tests from GenionTest (1328 ms total) 46: 46: [----------] 1 test from GenRestrTest 46: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -94256,8 +94266,8 @@ 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 (8 ms) +46: [----------] 1 test from GenRestrTest (8 ms total) 46: 46: [----------] 9 tests from PreprocessingAtomTypesTest 46: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -94325,7 +94335,7 @@ 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 1593039615 +46: Setting the LD random seed to -453002257 46: 46: Generated 10 of the 10 non-bonded parameter combinations 46: @@ -94333,7 +94343,7 @@ 46: 46: Excluding 0 bonded neighbours molecule type 'A' 46: -46: Setting gen_seed to 2070374398 +46: Setting gen_seed to -579321869 46: 46: Velocities were taken from a Maxwell distribution at 300 K 46: Analysing residue names: @@ -94349,8 +94359,8 @@ 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 (5 ms) -46: [----------] 1 test from GromppDirectiveTest (5 ms total) +46: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (16 ms) +46: [----------] 1 test from GromppDirectiveTest (16 ms total) 46: 46: [----------] 5 tests from InsertMoleculesTest 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -94417,7 +94427,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic-dp/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 (3 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -94484,7 +94494,7 @@ 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 (7 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (10 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 46: Initialising inter-atomic distances... 46: @@ -94519,8 +94529,8 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 46: 46: Output configuration contains 6 atoms in 3 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -46: [----------] 5 tests from InsertMoleculesTest (14 ms total) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (2 ms) +46: [----------] 5 tests from InsertMoleculesTest (21 ms total) 46: 46: [----------] 34 tests from GetIrTest 46: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines @@ -94531,34 +94541,34 @@ 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 (3 ms) +46: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (4 ms) 46: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (14 ms) +46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (25 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]: 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsKeyWithoutValue (4 ms) 46: [ RUN ] GetIrTest.RejectsValueWithoutKey -46: [ OK ] GetIrTest.RejectsValueWithoutKey (10 ms) +46: [ OK ] GetIrTest.RejectsValueWithoutKey (31 ms) 46: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -46: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (10 ms) +46: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (24 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]: 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (8 ms) 46: [ RUN ] GetIrTest.AcceptsEmptyLines 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/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 (11 ms) 46: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -94584,7 +94594,7 @@ 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 (2 ms) +46: [ OK ] GetIrTest.MtsCheckNstenergy (6 ms) 46: [ RUN ] GetIrTest.MtsCheckNstpcouple 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -94616,7 +94626,7 @@ 46: compressibility must be > 0 when using pressure coupling Berendsen 46: 46: -46: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) +46: [ OK ] GetIrTest.MtsCheckNstpcouple (10 ms) 46: [ RUN ] GetIrTest.MtsCheckNstdhdl 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -94636,14 +94646,14 @@ 46: Lambda state must be set, either with init-lambda-state or with 46: init-lambda 46: -46: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) +46: [ OK ] GetIrTest.MtsCheckNstdhdl (2 ms) 46: [ RUN ] GetIrTest.AcceptsElectricField 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/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 (3 ms) +46: [ OK ] GetIrTest.AcceptsElectricField (12 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]: @@ -94657,25 +94667,25 @@ 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (11 ms) 46: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (7 ms) +46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (29 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]: 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsImplicitSolventNo (4 ms) 46: [ RUN ] GetIrTest.RejectsImplicitSolventYes -46: [ OK ] GetIrTest.RejectsImplicitSolventYes (12 ms) +46: [ OK ] GetIrTest.RejectsImplicitSolventYes (31 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]: 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsMimic (4 ms) 46: [ RUN ] GetIrTest.AcceptsTransformationCoord 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -94689,7 +94699,7 @@ 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 (3 ms) +46: [ OK ] GetIrTest.AcceptsTransformationCoord (11 ms) 46: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -94712,7 +94722,7 @@ 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.InvalidPullCoordWithConstraintInTransformationExpression (3 ms) +46: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (7 ms) 46: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -94724,7 +94734,7 @@ 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.InvalidTransformationCoordDxValue (2 ms) +46: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (11 ms) 46: [ RUN ] GetIrTest.MissingTransformationCoordExpression 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -94736,15 +94746,15 @@ 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 (2 ms) +46: [ OK ] GetIrTest.MissingTransformationCoordExpression (6 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (6 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (10 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 (7 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]: @@ -94763,7 +94773,7 @@ 46: after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (6 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_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_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -94781,7 +94791,7 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (10 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]: @@ -94790,12 +94800,12 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (6 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) -46: [----------] 34 tests from GetIrTest (130 ms total) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (10 ms) +46: [----------] 34 tests from GetIrTest (340 ms total) 46: 46: [----------] 5 tests from SolvateTest 46: [ RUN ] SolvateTest.cs_box_Works @@ -94837,7 +94847,7 @@ 46: Density : 1056.36 (g/l) 46: Number of solvent molecules: 47 46: -46: [ OK ] SolvateTest.cs_box_Works (8 ms) +46: [ OK ] SolvateTest.cs_box_Works (17 ms) 46: [ RUN ] SolvateTest.cs_cp_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -94879,7 +94889,7 @@ 46: Density : 974.777 (g/l) 46: Number of solvent molecules: 886 46: -46: [ OK ] SolvateTest.cs_cp_Works (51 ms) +46: [ OK ] SolvateTest.cs_cp_Works (92 ms) 46: [ RUN ] SolvateTest.cs_cp_p_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -94923,7 +94933,7 @@ 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 (51 ms) +46: [ OK ] SolvateTest.cs_cp_p_Works (115 ms) 46: [ RUN ] SolvateTest.shell_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -94966,7 +94976,7 @@ 46: Density : 279.3 (g/l) 46: Number of solvent molecules: 252 46: -46: [ OK ] SolvateTest.shell_Works (23 ms) +46: [ OK ] SolvateTest.shell_Works (58 ms) 46: [ RUN ] SolvateTest.update_Topology_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -95012,8 +95022,8 @@ 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 (213 ms) -46: [----------] 5 tests from SolvateTest (349 ms total) +46: [ OK ] SolvateTest.update_Topology_Works (518 ms) +46: [----------] 5 tests from SolvateTest (803 ms total) 46: 46: [----------] 1 test from TopDirTests 46: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -95021,9 +95031,9 @@ 46: [----------] 1 test from TopDirTests (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 72 tests from 10 test suites ran. (1528 ms total) +46: [==========] 72 tests from 10 test suites ran. (2521 ms total) 46: [ PASSED ] 72 tests. -46/81 Test #46: GmxPreprocessTests ............................. Passed 1.56 sec +46/81 Test #46: GmxPreprocessTests ............................. Passed 2.57 sec test 47 Start 47: Pdb2gmx1Test @@ -95112,7 +95122,7 @@ 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 (105 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (59 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 @@ -95195,7 +95205,7 @@ 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 (66 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (57 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 @@ -95274,7 +95284,7 @@ 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 (55 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (53 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 @@ -95355,7 +95365,7 @@ 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 (54 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 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 @@ -95438,7 +95448,7 @@ 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 (246 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (258 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 @@ -95521,7 +95531,7 @@ 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 (60 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (55 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 @@ -95607,7 +95617,7 @@ 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 (64 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (84 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 @@ -95689,7 +95699,7 @@ 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 (62 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (59 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 @@ -95773,7 +95783,7 @@ 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 (56 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (88 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 @@ -95859,7 +95869,7 @@ 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 (263 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (321 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 @@ -95939,7 +95949,7 @@ 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 (56 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (46 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 @@ -96022,7 +96032,7 @@ 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 (61 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 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 @@ -96101,7 +96111,7 @@ 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 (55 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 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 @@ -96182,7 +96192,7 @@ 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 (49 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (44 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 @@ -96265,7 +96275,7 @@ 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 (242 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (215 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 @@ -96348,7 +96358,7 @@ 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 (61 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (52 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 @@ -96434,7 +96444,7 @@ 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 (65 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (75 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 @@ -96516,7 +96526,7 @@ 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 (59 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (51 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 @@ -96600,7 +96610,7 @@ 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 (54 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 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 @@ -96766,7 +96776,7 @@ 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 (53 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (77 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 @@ -96849,7 +96859,7 @@ 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 (60 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (89 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 @@ -96928,7 +96938,7 @@ 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 (53 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (75 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 @@ -97092,7 +97102,7 @@ 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 (226 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (294 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 @@ -97175,7 +97185,7 @@ 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 (61 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (50 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 @@ -97261,7 +97271,7 @@ 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 (62 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 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 @@ -97343,7 +97353,7 @@ 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 (61 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (52 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 @@ -97427,7 +97437,7 @@ 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 (58 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 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 @@ -97513,13 +97523,13 @@ 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 (272 ms) -47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2966 ms total) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (348 ms) +47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (3130 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 30 tests from 1 test suite ran. (2966 ms total) +47: [==========] 30 tests from 1 test suite ran. (3130 ms total) 47: [ PASSED ] 30 tests. -47/81 Test #47: Pdb2gmx1Test ................................... Passed 3.00 sec +47/81 Test #47: Pdb2gmx1Test ................................... Passed 3.19 sec test 48 Start 48: Pdb2gmx2Test @@ -97744,7 +97754,7 @@ 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 (65 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (53 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 @@ -97963,7 +97973,7 @@ 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 (67 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 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 @@ -98178,7 +98188,7 @@ 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 (63 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (81 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 @@ -98395,7 +98405,7 @@ 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 (90 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 @@ -98614,7 +98624,7 @@ 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 (151 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (161 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 @@ -98833,7 +98843,7 @@ 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 (64 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (63 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 @@ -99055,7 +99065,7 @@ 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 (70 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (98 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 @@ -99273,7 +99283,7 @@ 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 (63 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (67 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 @@ -99493,7 +99503,7 @@ 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 (60 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 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 @@ -99715,7 +99725,7 @@ 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 (156 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (134 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 @@ -99931,7 +99941,7 @@ 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 (61 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 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 @@ -100150,7 +100160,7 @@ 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 (67 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (120 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 @@ -100365,7 +100375,7 @@ 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 (63 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 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 @@ -100582,7 +100592,7 @@ 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 (63 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 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 @@ -100801,7 +100811,7 @@ 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 (151 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (177 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 @@ -101020,7 +101030,7 @@ 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 (58 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (56 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 @@ -101242,7 +101252,7 @@ 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 (69 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (54 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 @@ -101460,7 +101470,7 @@ 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 (64 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 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 @@ -101680,7 +101690,7 @@ 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 (63 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 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 @@ -101902,8 +101912,8 @@ 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 (162 ms) -48: [----------] 20 tests from G43a1/Pdb2gmxTest (1654 ms total) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (147 ms) +48: [----------] 20 tests from G43a1/Pdb2gmxTest (1679 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 @@ -102131,7 +102141,7 @@ 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 (67 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (98 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 @@ -102360,7 +102370,7 @@ 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 (67 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (139 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 @@ -102585,7 +102595,7 @@ 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 (62 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (128 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 @@ -102812,7 +102822,7 @@ 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 (59 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (120 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 @@ -103041,7 +103051,7 @@ 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 (151 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (323 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 @@ -103270,7 +103280,7 @@ 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 (64 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (127 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 @@ -103502,7 +103512,7 @@ 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 (68 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (134 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 @@ -103730,7 +103740,7 @@ 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 (60 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (88 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 @@ -103960,7 +103970,7 @@ 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 (63 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (78 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 @@ -104192,7 +104202,7 @@ 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 (176 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (195 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 @@ -104418,7 +104428,7 @@ 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 (57 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (92 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 @@ -104647,7 +104657,7 @@ 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 (71 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (98 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 @@ -104872,7 +104882,7 @@ 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 (65 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (69 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 @@ -105099,7 +105109,7 @@ 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 (55 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (78 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 @@ -105328,7 +105338,7 @@ 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 (159 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (175 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 @@ -105557,7 +105567,7 @@ 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 (65 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (70 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 @@ -105789,7 +105799,7 @@ 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 (72 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (74 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 @@ -106017,7 +106027,7 @@ 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 (73 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (71 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 @@ -106247,7 +106257,7 @@ 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 (61 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (76 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 @@ -106479,13 +106489,13 @@ 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 (160 ms) -48: [----------] 20 tests from G53a6/Pdb2gmxTest (1685 ms total) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (309 ms) +48: [----------] 20 tests from G53a6/Pdb2gmxTest (2556 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 40 tests from 2 test suites ran. (3340 ms total) +48: [==========] 40 tests from 2 test suites ran. (4236 ms total) 48: [ PASSED ] 40 tests. -48/81 Test #48: Pdb2gmx2Test ................................... Passed 3.37 sec +48/81 Test #48: Pdb2gmx2Test ................................... Passed 4.26 sec test 49 Start 49: Pdb2gmx3Test @@ -106585,7 +106595,7 @@ 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 (69 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (175 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 @@ -106679,7 +106689,7 @@ 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 (72 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (192 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 @@ -106769,7 +106779,7 @@ 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 (70 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (182 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 @@ -106861,7 +106871,7 @@ 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 (64 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (159 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 @@ -106955,7 +106965,7 @@ 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 (254 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (662 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 @@ -107049,7 +107059,7 @@ 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 (75 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (197 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 @@ -107146,7 +107156,7 @@ 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 (114 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 @@ -107239,7 +107249,7 @@ 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 (72 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (123 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 @@ -107334,7 +107344,7 @@ 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 (67 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (82 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 @@ -107431,8 +107441,8 @@ 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 (270 ms) -49: [----------] 10 tests from Amber/Pdb2gmxTest (1097 ms total) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (618 ms) +49: [----------] 10 tests from Amber/Pdb2gmxTest (2509 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 @@ -107510,8 +107520,8 @@ 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 (29 ms) -49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (29 ms total) +49: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (68 ms) +49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (68 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 @@ -107611,7 +107621,7 @@ 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 (63 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (166 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 @@ -107712,7 +107722,7 @@ 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 (71 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (83 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 @@ -107809,7 +107819,7 @@ 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 (63 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (171 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 @@ -107908,7 +107918,7 @@ 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 (58 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (158 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 @@ -108009,7 +108019,7 @@ 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 (239 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (473 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 @@ -108096,7 +108106,7 @@ 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 (30 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (34 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 @@ -108197,7 +108207,7 @@ 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 (67 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (79 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 @@ -108301,7 +108311,7 @@ 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 (87 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 @@ -108401,7 +108411,7 @@ 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 (68 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (90 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 @@ -108503,7 +108513,7 @@ 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 (63 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (80 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 @@ -108607,7 +108617,7 @@ 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 (267 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (345 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 @@ -108697,8 +108707,8 @@ 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 (32 ms) -49: [----------] 12 tests from Charmm/Pdb2gmxTest (1099 ms total) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (46 ms) +49: [----------] 12 tests from Charmm/Pdb2gmxTest (1820 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 @@ -108812,7 +108822,7 @@ 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 (64 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (100 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 @@ -109006,7 +109016,7 @@ 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 (55 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (71 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 @@ -109118,7 +109128,7 @@ 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 (64 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (81 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 @@ -109312,7 +109322,7 @@ 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 (53 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (64 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 @@ -109430,7 +109440,7 @@ 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 (64 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (106 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 @@ -109668,7 +109678,7 @@ 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 (55 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (68 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 @@ -109774,7 +109784,7 @@ 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 (65 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (81 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 @@ -109925,8 +109935,8 @@ 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 (53 ms) -49: [----------] 8 tests from ChainSep/Pdb2gmxTest (478 ms total) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (70 ms) +49: [----------] 8 tests from ChainSep/Pdb2gmxTest (645 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 @@ -110070,7 +110080,7 @@ 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 (37 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (46 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 @@ -110212,7 +110222,7 @@ 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 (37 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (48 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 @@ -110354,7 +110364,7 @@ 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 (37 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (45 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 @@ -110496,8 +110506,8 @@ 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 (36 ms) -49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (149 ms total) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (45 ms) +49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (185 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 @@ -110754,7 +110764,7 @@ 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 (1752 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (3440 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 @@ -110841,7 +110851,7 @@ 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 (207 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (290 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 @@ -111021,7 +111031,7 @@ 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 (3183 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (6533 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 @@ -111108,13 +111118,13 @@ 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 (227 ms) -49: [----------] 4 tests from Cyclic/Pdb2gmxTest (5370 ms total) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (320 ms) +49: [----------] 4 tests from Cyclic/Pdb2gmxTest (10585 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 39 tests from 6 test suites ran. (8225 ms total) +49: [==========] 39 tests from 6 test suites ran. (15814 ms total) 49: [ PASSED ] 39 tests. -49/81 Test #49: Pdb2gmx3Test ................................... Passed 8.25 sec +49/81 Test #49: Pdb2gmx3Test ................................... Passed 15.89 sec test 50 Start 50: CorrelationsTest @@ -111125,26 +111135,26 @@ 50: [----------] Global test environment set-up. 50: [----------] 10 tests from AutocorrTest 50: [ RUN ] AutocorrTest.EacNormal -50: [ OK ] AutocorrTest.EacNormal (93 ms) +50: [ OK ] AutocorrTest.EacNormal (141 ms) 50: [ RUN ] AutocorrTest.EacNoNormalize -50: [ OK ] AutocorrTest.EacNoNormalize (67 ms) +50: [ OK ] AutocorrTest.EacNoNormalize (83 ms) 50: [ RUN ] AutocorrTest.EacCos -50: [ OK ] AutocorrTest.EacCos (131 ms) +50: [ OK ] AutocorrTest.EacCos (139 ms) 50: [ RUN ] AutocorrTest.EacVector -50: [ OK ] AutocorrTest.EacVector (159 ms) +50: [ OK ] AutocorrTest.EacVector (183 ms) 50: [ RUN ] AutocorrTest.EacRcross 50: [ OK ] AutocorrTest.EacRcross (1 ms) 50: [ RUN ] AutocorrTest.EacP0 -50: [ OK ] AutocorrTest.EacP0 (147 ms) +50: [ OK ] AutocorrTest.EacP0 (181 ms) 50: [ RUN ] AutocorrTest.EacP1 -50: [ OK ] AutocorrTest.EacP1 (190 ms) +50: [ OK ] AutocorrTest.EacP1 (219 ms) 50: [ RUN ] AutocorrTest.EacP2 -50: [ OK ] AutocorrTest.EacP2 (367 ms) +50: [ OK ] AutocorrTest.EacP2 (391 ms) 50: [ RUN ] AutocorrTest.EacP3 -50: [ OK ] AutocorrTest.EacP3 (3 ms) +50: [ OK ] AutocorrTest.EacP3 (12 ms) 50: [ RUN ] AutocorrTest.EacP4 -50: [ OK ] AutocorrTest.EacP4 (178 ms) -50: [----------] 10 tests from AutocorrTest (1344 ms total) +50: [ OK ] AutocorrTest.EacP4 (183 ms) +50: [----------] 10 tests from AutocorrTest (1541 ms total) 50: 50: [----------] 10 tests from ExpfitTest 50: [ RUN ] ExpfitTest.EffnEXP1 @@ -111154,30 +111164,30 @@ 50: [ RUN ] ExpfitTest.EffnEXPEXP 50: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 50: [ RUN ] ExpfitTest.EffnEXP5 -50: [ OK ] ExpfitTest.EffnEXP5 (4 ms) +50: [ OK ] ExpfitTest.EffnEXP5 (21 ms) 50: [ RUN ] ExpfitTest.EffnEXP7 -50: [ OK ] ExpfitTest.EffnEXP7 (12 ms) +50: [ OK ] ExpfitTest.EffnEXP7 (9 ms) 50: [ RUN ] ExpfitTest.EffnEXP9 -50: [ OK ] ExpfitTest.EffnEXP9 (21 ms) +50: [ OK ] ExpfitTest.EffnEXP9 (43 ms) 50: [ RUN ] ExpfitTest.EffnERF -50: [ OK ] ExpfitTest.EffnERF (2 ms) +50: [ OK ] ExpfitTest.EffnERF (10 ms) 50: [ RUN ] ExpfitTest.EffnERREST -50: [ OK ] ExpfitTest.EffnERREST (2 ms) +50: [ OK ] ExpfitTest.EffnERREST (11 ms) 50: [ RUN ] ExpfitTest.EffnVAC -50: [ OK ] ExpfitTest.EffnVAC (7 ms) +50: [ OK ] ExpfitTest.EffnVAC (16 ms) 50: [ RUN ] ExpfitTest.EffnPRES -50: [ OK ] ExpfitTest.EffnPRES (30 ms) -50: [----------] 10 tests from ExpfitTest (85 ms total) +50: [ OK ] ExpfitTest.EffnPRES (44 ms) +50: [----------] 10 tests from ExpfitTest (161 ms total) 50: 50: [----------] 1 test from ManyAutocorrelationTest 50: [ RUN ] ManyAutocorrelationTest.Empty -50: [ OK ] ManyAutocorrelationTest.Empty (1 ms) -50: [----------] 1 test from ManyAutocorrelationTest (1 ms total) +50: [ OK ] ManyAutocorrelationTest.Empty (6 ms) +50: [----------] 1 test from ManyAutocorrelationTest (6 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 21 tests from 3 test suites ran. (1436 ms total) +50: [==========] 21 tests from 3 test suites ran. (1723 ms total) 50: [ PASSED ] 21 tests. -50/81 Test #50: CorrelationsTest ............................... Passed 1.46 sec +50/81 Test #50: CorrelationsTest ............................... Passed 1.78 sec test 51 Start 51: AnalysisDataUnitTests @@ -111203,7 +111213,7 @@ 51: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 51: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (0 ms) +51: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (8 ms) 51: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames 51: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 51: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks @@ -111212,7 +111222,7 @@ 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 (2 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/0 (12 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -111222,7 +111232,7 @@ 51: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 51: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) +51: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (8 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames 51: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks @@ -111231,7 +111241,7 @@ 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 (3 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/1 (12 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -111243,14 +111253,14 @@ 51: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames -51: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) +51: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) 51: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks 51: [ OK ] AnalysisDataCommonTest/2.FullStorageWorks (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData -51: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) +51: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (8 ms) 51: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/2 (4 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/2 (13 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -111264,12 +111274,12 @@ 51: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames 51: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) 51: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks -51: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (4 ms) +51: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 51: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 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 (8 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/3 (9 ms total) 51: 51: [----------] 4 tests from AnalysisArrayDataTest 51: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -111280,29 +111290,29 @@ 51: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 51: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 51: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) -51: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) +51: [----------] 4 tests from AnalysisArrayDataTest (1 ms total) 51: 51: [----------] 6 tests from AverageModuleTest 51: [ RUN ] AverageModuleTest.BasicTest -51: [ OK ] AverageModuleTest.BasicTest (0 ms) +51: [ OK ] AverageModuleTest.BasicTest (9 ms) 51: [ RUN ] AverageModuleTest.HandlesMultipointData -51: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) +51: [ OK ] AverageModuleTest.HandlesMultipointData (1 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: [ OK ] AverageModuleTest.HandlesDataSetAveraging (1 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 (4 ms total) +51: [----------] 6 tests from AverageModuleTest (14 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 (1 ms total) +51: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (9 ms) +51: [----------] 2 tests from FrameAverageModuleTest (10 ms total) 51: 51: [----------] 7 tests from AnalysisHistogramSettingsTest 51: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -111330,20 +111340,20 @@ 51: 51: [----------] 3 tests from WeightedHistogramModuleTest 51: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) +51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (5 ms) 51: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 51: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -51: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) -51: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total) +51: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (9 ms) +51: [----------] 3 tests from WeightedHistogramModuleTest (17 ms total) 51: 51: [----------] 3 tests from BinAverageModuleTest 51: [ RUN ] BinAverageModuleTest.ComputesCorrectly -51: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) +51: [ OK ] BinAverageModuleTest.ComputesCorrectly (1 ms) 51: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 51: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (1 ms) 51: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets -51: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) +51: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (1 ms) 51: [----------] 3 tests from BinAverageModuleTest (3 ms total) 51: 51: [----------] 4 tests from AbstractAverageHistogramTest @@ -111352,24 +111362,24 @@ 51: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (1 ms) +51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (9 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (1 ms) -51: [----------] 4 tests from AbstractAverageHistogramTest (4 ms total) +51: [----------] 4 tests from AbstractAverageHistogramTest (13 ms total) 51: 51: [----------] 3 tests from LifetimeModuleTest 51: [ RUN ] LifetimeModuleTest.BasicTest 51: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 51: [ RUN ] LifetimeModuleTest.CumulativeTest -51: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) +51: [ OK ] LifetimeModuleTest.CumulativeTest (5 ms) 51: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 51: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -51: [----------] 3 tests from LifetimeModuleTest (2 ms total) +51: [----------] 3 tests from LifetimeModuleTest (7 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 69 tests from 14 test suites ran. (42 ms total) +51: [==========] 69 tests from 14 test suites ran. (119 ms total) 51: [ PASSED ] 69 tests. -51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.07 sec +51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.18 sec test 52 Start 52: CoordinateIOTests @@ -111390,8 +111400,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (11 ms) -52: [----------] 1 test from OutputSelectorDeathTest (12 ms total) +52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (29 ms) +52: [----------] 1 test from OutputSelectorDeathTest (29 ms total) 52: 52: [----------] 5 tests from TrajectoryFrameWriterTest 52: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -111405,7 +111415,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (4 ms) +52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (8 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111417,7 +111427,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (3 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (9 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111429,7 +111439,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (3 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (5 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111451,10 +111461,10 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (8 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (10 ms) 52: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 52: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -52: [----------] 5 tests from TrajectoryFrameWriterTest (21 ms total) +52: [----------] 5 tests from TrajectoryFrameWriterTest (35 ms total) 52: 52: [----------] 5 tests from OutputAdapterContainer 52: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -111494,7 +111504,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.RemovesExistingAtoms (4 ms) +52: [ OK ] SetAtomsTest.RemovesExistingAtoms (7 ms) 52: [ RUN ] SetAtomsTest.AddsNewAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111506,7 +111516,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.AddsNewAtoms (4 ms) +52: [ OK ] SetAtomsTest.AddsNewAtoms (5 ms) 52: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111518,7 +111528,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (4 ms) +52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (5 ms) 52: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111530,7 +111540,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (4 ms) +52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (5 ms) 52: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111542,8 +111552,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (4 ms) -52: [----------] 5 tests from SetAtomsTest (21 ms total) +52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (5 ms) +52: [----------] 5 tests from SetAtomsTest (29 ms total) 52: 52: [----------] 2 tests from SetBothTimeTest 52: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -111576,7 +111586,7 @@ 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 (3 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (6 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111588,7 +111598,7 @@ 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 (3 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (5 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111600,7 +111610,7 @@ 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 (4 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (5 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111612,7 +111622,7 @@ 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 (4 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (5 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111624,7 +111634,7 @@ 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 (4 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (5 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111636,8 +111646,8 @@ 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 (4 ms) -52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (26 ms total) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (5 ms) +52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (34 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -111651,7 +111661,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (7 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111663,7 +111673,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (6 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111676,7 +111686,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (4 ms) -52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (13 ms total) +52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (19 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -111709,7 +111719,7 @@ 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 (9 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (10 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111731,7 +111741,7 @@ 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 (10 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111753,7 +111763,7 @@ 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 (8 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (9 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111775,8 +111785,8 @@ 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 (8 ms) -52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (35 ms total) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (10 ms) +52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (41 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -111802,7 +111812,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (5 ms) 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111815,7 +111825,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (4 ms) -52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (12 ms total) +52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (14 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -111838,7 +111848,7 @@ 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 (9 ms) +52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (4 ms) 52: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111851,7 +111861,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (4 ms) -52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (13 ms total) +52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (9 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -111876,7 +111886,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (5 ms) 52: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111889,7 +111899,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (4 ms) -52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (8 ms total) +52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (10 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -111900,7 +111910,7 @@ 52: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 (0 ms) 52: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 52: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 (0 ms) -52: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles (1 ms total) +52: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles (0 ms total) 52: 52: [----------] 4 tests from ModuleSupported/NoOptionalOutput 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/0 @@ -111914,7 +111924,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (5 ms) 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111926,7 +111936,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (11 ms) 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -111951,12 +111961,12 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (4 ms) -52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (18 ms total) +52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (25 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 64 tests from 19 test suites ran. (187 ms total) +52: [==========] 64 tests from 19 test suites ran. (252 ms total) 52: [ PASSED ] 64 tests. -52/81 Test #52: CoordinateIOTests .............................. Passed 0.22 sec +52/81 Test #52: CoordinateIOTests .............................. Passed 0.31 sec test 53 Start 53: TrajectoryAnalysisUnitTests @@ -111978,7 +111988,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesSimpleAngles (4 ms) +53: [ OK ] AngleModuleTest.ComputesSimpleAngles (8 ms) 53: [ RUN ] AngleModuleTest.ComputesDihedrals 53: Analyzed topology coordinates 53: @@ -111991,7 +112001,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesDihedrals (6 ms) +53: [ OK ] AngleModuleTest.ComputesDihedrals (12 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 53: Analyzed topology coordinates 53: @@ -112017,7 +112027,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms) +53: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (11 ms) 53: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 53: Analyzed topology coordinates 53: @@ -112030,7 +112040,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (4 ms) +53: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (8 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 53: Analyzed topology coordinates 53: @@ -112043,7 +112053,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (3 ms) +53: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (11 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 @@ -112071,7 +112081,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesMultipleAngles (3 ms) +53: [ OK ] AngleModuleTest.ComputesMultipleAngles (12 ms) 53: [ RUN ] AngleModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -112084,7 +112094,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesDynamicSelections (4 ms) +53: [ OK ] AngleModuleTest.HandlesDynamicSelections (11 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 53: Analyzed topology coordinates 53: @@ -112110,8 +112120,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (4 ms) -53: [----------] 11 tests from AngleModuleTest (45 ms total) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (12 ms) +53: [----------] 11 tests from AngleModuleTest (101 ms total) 53: 53: [----------] 5 tests from ClustsizeTest 53: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -112122,7 +112132,7 @@ 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 (2 ms) +53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (6 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 @@ -112140,7 +112150,7 @@ 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 (3 ms) +53: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (10 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) @@ -112149,7 +112159,7 @@ 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 (3 ms) +53: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (2 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) @@ -112158,8 +112168,8 @@ 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 (1 ms) -53: [----------] 5 tests from ClustsizeTest (12 ms total) +53: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +53: [----------] 5 tests from ClustsizeTest (23 ms total) 53: 53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -112178,7 +112188,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (11 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 53: Reading frames from gro file 'Test system', 8 atoms. 53: Reading frame 0 time 0.000 @@ -112191,10 +112201,10 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (7 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (7 ms total) +53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (21 ms total) 53: 53: [----------] 4 tests from ConvertTrjModuleTest 53: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -112202,28 +112212,28 @@ 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 (14 ms) +53: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (38 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 (12 ms) +53: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (25 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 (1 ms) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (10 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 (1 ms) -53: [----------] 4 tests from ConvertTrjModuleTest (30 ms total) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (2 ms) +53: [----------] 4 tests from ConvertTrjModuleTest (77 ms total) 53: 53: [----------] 6 tests from DistanceModuleTest 53: [ RUN ] DistanceModuleTest.ComputesDistances @@ -112242,7 +112252,7 @@ 53: Number of samples: 5 53: Average distance: 1.43246 nm 53: Standard deviation: 0.96700 nm -53: [ OK ] DistanceModuleTest.ComputesDistances (4 ms) +53: [ OK ] DistanceModuleTest.ComputesDistances (12 ms) 53: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 53: Analyzed topology coordinates 53: @@ -112263,7 +112273,7 @@ 53: Number of samples: 4 53: Average distance: 1.81066 nm 53: Standard deviation: 0.79289 nm -53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (4 ms) +53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (5 ms) 53: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -112280,7 +112290,7 @@ 53: Number of samples: 3 53: Average distance: 1.72076 nm 53: Standard deviation: 1.24839 nm -53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (7 ms) +53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (13 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 53: Analyzed topology coordinates 53: @@ -112314,7 +112324,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (10 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (13 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 53: Analyzed topology coordinates 53: @@ -112331,8 +112341,8 @@ 53: Number of samples: 10 53: Average distance: 1.82913 nm 53: Standard deviation: 0.78478 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (11 ms) -53: [----------] 6 tests from DistanceModuleTest (53 ms total) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (17 ms) +53: [----------] 6 tests from DistanceModuleTest (77 ms total) 53: 53: [----------] 2 tests from ExtractClusterModuleTest 53: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -112340,13 +112350,13 @@ 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 (3 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 (2 ms) -53: [----------] 2 tests from ExtractClusterModuleTest (5 ms total) +53: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (6 ms) +53: [----------] 2 tests from ExtractClusterModuleTest (10 ms total) 53: 53: [----------] 2 tests from FreeVolumeModuleTest 53: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -112412,7 +112422,7 @@ 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 (105 ms) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (118 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) @@ -112466,8 +112476,8 @@ 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 (102 ms) -53: [----------] 2 tests from FreeVolumeModuleTest (208 ms total) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (127 ms) +53: [----------] 2 tests from FreeVolumeModuleTest (246 ms total) 53: 53: [----------] 11 tests from MsdModuleTest 53: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -112497,7 +112507,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.twoDimensionalDiffusion (3 ms) +53: [ OK ] MsdModuleTest.twoDimensionalDiffusion (4 ms) 53: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 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 @@ -112511,7 +112521,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) +53: [ OK ] MsdModuleTest.oneDimensionalDiffusion (3 ms) 53: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 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 @@ -112525,7 +112535,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) +53: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (3 ms) 53: [ RUN ] MsdModuleTest.multipleGroupsWork 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -112562,7 +112572,7 @@ 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 -403726856 +53: Setting the LD random seed to -336593069 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -112589,7 +112599,7 @@ 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 (32 ms) +53: [ OK ] MsdModuleTest.multipleGroupsWork (39 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]: @@ -112626,7 +112636,7 @@ 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 2134899951 +53: Setting the LD random seed to 1607720959 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -112653,7 +112663,7 @@ 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 (32 ms) +53: [ OK ] MsdModuleTest.trestartLessThanDt (37 ms) 53: [ RUN ] MsdModuleTest.trestartGreaterThanDt 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -112690,7 +112700,7 @@ 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 -545259529 +53: Setting the LD random seed to -1628811947 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -112717,7 +112727,7 @@ 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 (32 ms) +53: [ OK ] MsdModuleTest.trestartGreaterThanDt (36 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]: @@ -112754,7 +112764,7 @@ 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 -446728621 +53: Setting the LD random seed to -80250884 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -112781,7 +112791,7 @@ 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 (32 ms) +53: [ OK ] MsdModuleTest.molTest (35 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]: @@ -112818,7 +112828,7 @@ 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 -203424014 +53: Setting the LD random seed to -18159633 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -112845,7 +112855,7 @@ 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 (33 ms) +53: [ OK ] MsdModuleTest.beginFit (35 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]: @@ -112882,7 +112892,7 @@ 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 -943734824 +53: Setting the LD random seed to -1076922951 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -112909,7 +112919,7 @@ 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 (34 ms) +53: [ OK ] MsdModuleTest.endFit (35 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]: @@ -112949,7 +112959,7 @@ 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 -537006371 +53: Setting the LD random seed to -545785861 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -112976,8 +112986,8 @@ 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 (31 ms) -53: [----------] 11 tests from MsdModuleTest (242 ms total) +53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (37 ms) +53: [----------] 11 tests from MsdModuleTest (274 ms total) 53: 53: [----------] 9 tests from PairDistanceModuleTest 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -112992,7 +113002,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesAllDistances (3 ms) +53: [ OK ] PairDistanceModuleTest.ComputesAllDistances (4 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 53: Analyzed topology coordinates 53: @@ -113005,7 +113015,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (3 ms) +53: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (4 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -113097,7 +113107,7 @@ 53: using another file format for your input. 53: 53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (3 ms) -53: [----------] 9 tests from PairDistanceModuleTest (29 ms total) +53: [----------] 9 tests from PairDistanceModuleTest (34 ms total) 53: 53: [----------] 5 tests from RdfModuleTest 53: [ RUN ] RdfModuleTest.BasicTest @@ -113112,12 +113122,12 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.BasicTest (28 ms) +53: [ OK ] RdfModuleTest.BasicTest (31 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 (19 ms) +53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (24 ms) 53: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 53: Analyzed topology coordinates 53: @@ -113130,7 +113140,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (29 ms) +53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (37 ms) 53: [ RUN ] RdfModuleTest.CalculatesSurf 53: Analyzed topology coordinates 53: @@ -113143,7 +113153,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesSurf (17 ms) +53: [ OK ] RdfModuleTest.CalculatesSurf (19 ms) 53: [ RUN ] RdfModuleTest.CalculatesXY 53: Analyzed topology coordinates 53: @@ -113156,8 +113166,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesXY (32 ms) -53: [----------] 5 tests from RdfModuleTest (128 ms total) +53: [ OK ] RdfModuleTest.CalculatesXY (39 ms) +53: [----------] 5 tests from RdfModuleTest (153 ms total) 53: 53: [----------] 5 tests from SasaModuleTest 53: [ RUN ] SasaModuleTest.BasicTest @@ -113202,7 +113212,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.BasicTest (15 ms) +53: [ OK ] SasaModuleTest.BasicTest (19 ms) 53: [ RUN ] SasaModuleTest.HandlesSelectedResidues 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -113245,7 +113255,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesSelectedResidues (9 ms) +53: [ OK ] SasaModuleTest.HandlesSelectedResidues (14 ms) 53: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -113288,7 +113298,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (7 ms) +53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (8 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -113331,7 +113341,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (10 ms) +53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (12 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -113374,8 +113384,8 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (10 ms) -53: [----------] 5 tests from SasaModuleTest (55 ms total) +53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (14 ms) +53: [----------] 5 tests from SasaModuleTest (72 ms total) 53: 53: [----------] 8 tests from SelectModuleTest 53: [ RUN ] SelectModuleTest.BasicTest @@ -113392,7 +113402,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.BasicTest (6 ms) +53: [ OK ] SelectModuleTest.BasicTest (8 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 @@ -113422,7 +113432,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (3 ms) +53: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (4 ms) 53: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 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 @@ -113437,7 +113447,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (3 ms) +53: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (5 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 @@ -113478,7 +113488,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.WritesResidueNumbers (2 ms) +53: [ OK ] SelectModuleTest.WritesResidueNumbers (3 ms) 53: [ RUN ] SelectModuleTest.WritesResidueIndices 53: Analyzed topology coordinates 53: @@ -113491,16 +113501,16 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.WritesResidueIndices (3 ms) -53: [----------] 8 tests from SelectModuleTest (32 ms total) +53: [ OK ] SelectModuleTest.WritesResidueIndices (4 ms) +53: [----------] 8 tests from SelectModuleTest (40 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 (0 ms) +53: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) 53: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -53: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) +53: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints12 53: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints32 @@ -113512,10 +113522,10 @@ 53: [ RUN ] SurfaceAreaTest.Computes100Points 53: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) +53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (3 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) -53: [----------] 10 tests from SurfaceAreaTest (12 ms total) +53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (4 ms) +53: [----------] 10 tests from SurfaceAreaTest (14 ms total) 53: 53: [----------] 4 tests from TopologyInformation 53: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -113576,7 +113586,7 @@ 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 -134348933 +53: Setting the LD random seed to -570949765 53: 53: Generated 330891 of the 330891 non-bonded parameter combinations 53: @@ -113588,8 +113598,8 @@ 53: Analysing Protein... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (611 ms) -53: [----------] 4 tests from TopologyInformation (620 ms total) +53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (616 ms) +53: [----------] 4 tests from TopologyInformation (626 ms total) 53: 53: [----------] 4 tests from TrajectoryModuleTest 53: [ RUN ] TrajectoryModuleTest.BasicTest @@ -113606,7 +113616,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.BasicTest (3 ms) +53: [ OK ] TrajectoryModuleTest.BasicTest (4 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 @@ -113636,7 +113646,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (3 ms) +53: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (4 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 @@ -113651,8 +113661,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.HandlesNoForces (3 ms) -53: [----------] 4 tests from TrajectoryModuleTest (15 ms total) +53: [ OK ] TrajectoryModuleTest.HandlesNoForces (4 ms) +53: [----------] 4 tests from TrajectoryModuleTest (17 ms total) 53: 53: [----------] 5 tests from UnionFinderTest 53: [ RUN ] UnionFinderTest.WorksEmpty @@ -113673,9 +113683,9 @@ 53: [----------] 1 test from MappedUnionFinderTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 96 tests from 17 test suites ran. (1500 ms total) +53: [==========] 96 tests from 17 test suites ran. (1791 ms total) 53: [ PASSED ] 96 tests. -53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 1.53 sec +53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 1.87 sec test 54 Start 54: EnergyAnalysisUnitTests @@ -113693,8 +113703,8 @@ 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 (10 ms) -54: [----------] 1 test from DhdlTest (11 ms total) +54: [ OK ] DhdlTest.ExtractDhdl (29 ms) +54: [----------] 1 test from DhdlTest (30 ms total) 54: 54: [----------] 1 test from OriresTest 54: [ RUN ] OriresTest.ExtractOrires @@ -113705,8 +113715,8 @@ 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 (13 ms) -54: [----------] 1 test from OriresTest (13 ms total) +54: [ OK ] OriresTest.ExtractOrires (33 ms) +54: [----------] 1 test from OriresTest (33 ms total) 54: 54: [----------] 3 tests from EnergyTest 54: [ RUN ] EnergyTest.ExtractEnergy @@ -113737,7 +113747,7 @@ 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 (3 ms) +54: [ OK ] EnergyTest.ExtractEnergy (7 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: @@ -113766,7 +113776,7 @@ 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 (4 ms) +54: [ OK ] EnergyTest.ExtractEnergyByNumber (7 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: @@ -113796,8 +113806,8 @@ 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 (3 ms) -54: [----------] 3 tests from EnergyTest (11 ms total) +54: [ OK ] EnergyTest.ExtractEnergyMixed (11 ms) +54: [----------] 3 tests from EnergyTest (27 ms total) 54: 54: [----------] 2 tests from ViscosityTest 54: [ RUN ] ViscosityTest.EinsteinViscosity @@ -113821,7 +113831,7 @@ 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 (224 ms) +54: [ OK ] ViscosityTest.EinsteinViscosity (282 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 @@ -113843,13 +113853,13 @@ 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 (219 ms) -54: [----------] 2 tests from ViscosityTest (444 ms total) +54: [ OK ] ViscosityTest.EinsteinViscosityIntegral (244 ms) +54: [----------] 2 tests from ViscosityTest (526 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 7 tests from 4 test suites ran. (481 ms total) +54: [==========] 7 tests from 4 test suites ran. (618 ms total) 54: [ PASSED ] 7 tests. -54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.50 sec +54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.67 sec test 55 Start 55: ToolUnitTests @@ -113888,7 +113898,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to 2013265790 +55: Setting the LD random seed to -59335184 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -113915,7 +113925,7 @@ 55: comm-mode = Linear 55: nstcomm = 100 55: bd-fric = 0 -55: ld-seed = 2013265790 +55: ld-seed = -59335184 55: emtol = 10 55: emstep = 0.01 55: niter = 20 @@ -116832,12 +116842,12 @@ 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 (50 ms) +55: [ OK ] DumpTest.WorksWithTpr (21 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 (1 ms) -55: [----------] 2 tests from DumpTest (51 ms total) +55: [----------] 2 tests from DumpTest (23 ms total) 55: 55: [----------] 3 tests from HelpwritingTest 55: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -116878,7 +116888,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -168305621 +55: Setting the LD random seed to -14190081 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -116896,7 +116906,7 @@ 55: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 55: [ RUN ] ReportMethodsTest.WritesCorrectInformation 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -55: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) +55: [ OK ] ReportMethodsTest.WritesCorrectInformation (1 ms) 55: [ RUN ] ReportMethodsTest.ToolEndToEndTest 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 55: section: Methods @@ -116910,7 +116920,7 @@ 55: with a cut-off of 1 nm. 55: A single cut-off of 1.1 nm was used for Van der Waals interactions. 55: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -55: [----------] 4 tests from ReportMethodsTest (1 ms total) +55: [----------] 4 tests from ReportMethodsTest (2 ms total) 55: 55: [----------] 3 tests from ConvertTprTest 55: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -116948,7 +116958,7 @@ 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 872282934 +55: Setting the LD random seed to -533577 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -116996,7 +117006,7 @@ 55: Run end step 200000 55: Run end time 200 ps 55: -55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (508 ms) +55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (570 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]: @@ -117030,7 +117040,7 @@ 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 -69780506 +55: Setting the LD random seed to -941761026 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -117060,7 +117070,7 @@ 55: Run end step 100000 55: Run end time 100 ps 55: -55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (499 ms) +55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (624 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]: @@ -117095,7 +117105,7 @@ 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 -71344897 +55: Setting the LD random seed to -537070081 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -117124,8 +117134,8 @@ 55: Run end step 102 55: Run end time 0.102 ps 55: -55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (508 ms) -55: [----------] 3 tests from ConvertTprTest (1517 ms total) +55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (583 ms) +55: [----------] 3 tests from ConvertTprTest (1778 ms total) 55: 55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -117206,7 +117216,7 @@ 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.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (9 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -117264,7 +117274,7 @@ 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_xtc (0 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (5 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -117313,7 +117323,7 @@ 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 (10 ms total) +55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (24 ms total) 55: 55: [----------] 30 tests from Works/TrjconvDumpTest 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -117325,7 +117335,7 @@ 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_trr_dump_time__1_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (8 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_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 @@ -117431,7 +117441,7 @@ 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_999999_00 (1 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (9 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 @@ -117498,7 +117508,7 @@ 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__1_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (5 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 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. @@ -117570,7 +117580,7 @@ 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_pdb_dump_time__1_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (5 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 55: Will write trr: Trajectory in portable xdr format 55: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -117645,7 +117655,7 @@ 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_g96_dump_time_0_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (8 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 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 @@ -117679,12 +117689,12 @@ 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 (20 ms total) +55: [----------] 30 tests from Works/TrjconvDumpTest (55 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 54 tests from 6 test suites ran. (2705 ms total) +55: [==========] 54 tests from 6 test suites ran. (3621 ms total) 55: [ PASSED ] 54 tests. -55/81 Test #55: ToolUnitTests .................................. Passed 2.74 sec +55/81 Test #55: ToolUnitTests .................................. Passed 3.70 sec test 56 Start 56: FileIOTests @@ -117706,10 +117716,10 @@ 56: 56: [----------] 2 tests from FileMD5Test 56: [ RUN ] FileMD5Test.CanComputeMD5 -56: [ OK ] FileMD5Test.CanComputeMD5 (2 ms) +56: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 56: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 56: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -56: [----------] 2 tests from FileMD5Test (2 ms total) +56: [----------] 2 tests from FileMD5Test (1 ms total) 56: 56: [----------] 3 tests from MrcSerializer 56: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -117728,8 +117738,8 @@ 56: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 56: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 56: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -56: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) -56: [----------] 4 tests from MrcDensityMap (1 ms total) +56: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (2 ms) +56: [----------] 4 tests from MrcDensityMap (3 ms total) 56: 56: [----------] 8 tests from MrcDensityMapHeaderTest 56: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -117837,10 +117847,10 @@ 56: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 56: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 56: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -56: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +56: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 42 tests from 10 test suites ran. (7 ms total) +56: [==========] 42 tests from 10 test suites ran. (8 ms total) 56: [ PASSED ] 42 tests. 56/81 Test #56: FileIOTests .................................... Passed 0.03 sec test 57 @@ -117864,7 +117874,7 @@ 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 57: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology -57: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (1 ms) +57: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology @@ -117887,7 +117897,7 @@ 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 57: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -57: [----------] 15 tests from IndexBlockTest (2 ms total) +57: [----------] 15 tests from IndexBlockTest (1 ms total) 57: 57: [----------] 11 tests from IndexMapTest 57: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -117925,23 +117935,23 @@ 57: 57: [----------] 15 tests from NeighborhoodSearchTest 57: [ RUN ] NeighborhoodSearchTest.SimpleSearch -57: [ OK ] NeighborhoodSearchTest.SimpleSearch (18 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearch (48 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (20 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (51 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchBox -57: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchBox (10 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (10 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (24 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (5 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (18 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 57: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (3 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (11 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 57: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (49 ms) +57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (137 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 57: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -117951,10 +117961,10 @@ 57: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 57: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (12 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions -57: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -57: [----------] 15 tests from NeighborhoodSearchTest (117 ms total) +57: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (1 ms) +57: [----------] 15 tests from NeighborhoodSearchTest (319 ms total) 57: 57: [----------] 13 tests from PositionCalculationTest 57: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -117970,7 +117980,7 @@ 57: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 57: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole -57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) +57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (4 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionMask @@ -117983,7 +117993,7 @@ 57: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 57: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -57: [----------] 13 tests from PositionCalculationTest (3 ms total) +57: [----------] 13 tests from PositionCalculationTest (8 ms total) 57: 57: [----------] 33 tests from SelectionCollectionTest 57: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -117993,7 +118003,7 @@ 57: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 57: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry -57: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) +57: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (8 ms) 57: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 57: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace @@ -118027,7 +118037,7 @@ 57: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 57: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 57: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes -57: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) +57: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (8 ms) 57: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 57: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 57: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation @@ -118043,7 +118053,7 @@ 57: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 -57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) +57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (4 ms) 57: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 57: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 57: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection @@ -118052,7 +118062,7 @@ 57: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 57: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 57: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -57: [----------] 33 tests from SelectionCollectionTest (13 ms total) +57: [----------] 33 tests from SelectionCollectionTest (35 ms total) 57: 57: [----------] 14 tests from SelectionCollectionInteractiveTest 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -118062,7 +118072,7 @@ 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (8 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 57: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections @@ -118074,7 +118084,7 @@ 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline -57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (4 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 57: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine @@ -118083,7 +118093,7 @@ 57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -57: [----------] 14 tests from SelectionCollectionInteractiveTest (6 ms total) +57: [----------] 14 tests from SelectionCollectionInteractiveTest (20 ms total) 57: 57: [----------] 70 tests from SelectionCollectionDataTest 57: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -118091,7 +118101,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 57: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResnr -57: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesResnr (4 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 57: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex @@ -118101,7 +118111,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 57: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -57: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesChain 57: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMass @@ -118119,37 +118129,37 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesResname 57: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -57: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 57: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (4 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (13 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (2 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (2 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (10 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (4 ms) +57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (6 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) +57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -57: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 57: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections @@ -118165,7 +118175,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 57: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching @@ -118175,7 +118185,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 57: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame @@ -118183,33 +118193,33 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 57: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -57: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -57: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 57: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 57: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -57: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -57: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 57: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups @@ -118221,12 +118231,12 @@ 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (10 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (2 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -57: [----------] 70 tests from SelectionCollectionDataTest (65 ms total) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (10 ms) +57: [----------] 70 tests from SelectionCollectionDataTest (190 ms total) 57: 57: [----------] 17 tests from SelectionOptionTest 57: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -118263,11 +118273,11 @@ 57: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 57: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -57: [----------] 17 tests from SelectionOptionTest (5 ms total) +57: [----------] 17 tests from SelectionOptionTest (6 ms total) 57: 57: [----------] 9 tests from SelectionFileOptionTest 57: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile -57: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) +57: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (8 ms) 57: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 57: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 57: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile @@ -118284,12 +118294,12 @@ 57: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 57: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 57: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -57: [----------] 9 tests from SelectionFileOptionTest (2 ms total) +57: [----------] 9 tests from SelectionFileOptionTest (11 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 201 tests from 11 test suites ran. (221 ms total) +57: [==========] 201 tests from 11 test suites ran. (598 ms total) 57: [ PASSED ] 201 tests. -57/81 Test #57: SelectionUnitTests ............................. Passed 0.25 sec +57/81 Test #57: SelectionUnitTests ............................. Passed 0.68 sec test 58 Start 58: MdrunOutputTests @@ -118300,8 +118310,8 @@ 58: [----------] Global test environment set-up. 58: [----------] 1 test from MdrunTest 58: [ RUN ] MdrunTest.WritesHelp -58: [ OK ] MdrunTest.WritesHelp (129 ms) -58: [----------] 1 test from MdrunTest (129 ms total) +58: [ OK ] MdrunTest.WritesHelp (151 ms) +58: [----------] 1 test from MdrunTest (151 ms total) 58: 58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -118334,7 +118344,7 @@ 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 -204006402 +58: Setting the LD random seed to -8912897 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -118355,9 +118365,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.007 0.003 195.5 +58: Time: 0.006 0.003 195.5 58: (ns/day) (hour/ns) -58: Performance: 51.596 0.465 +58: Performance: 52.311 0.459 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -118372,7 +118382,7 @@ 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 (17 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (124 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 @@ -118403,7 +118413,7 @@ 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 2112875407 +58: Setting the LD random seed to 1467383215 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -118424,9 +118434,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.002 0.001 189.3 +58: Time: 0.003 0.001 190.4 58: (ns/day) (hour/ns) -58: Performance: 141.918 0.169 +58: Performance: 129.795 0.185 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -118441,7 +118451,7 @@ 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 (9 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (38 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 @@ -118472,7 +118482,7 @@ 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 -287900685 +58: Setting the LD random seed to 1994292990 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -118493,9 +118503,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.006 0.003 195.3 +58: Time: 0.003 0.001 188.2 58: (ns/day) (hour/ns) -58: Performance: 60.641 0.396 +58: Performance: 124.212 0.193 58: Reading frame 0 time 0.000 58: # Atoms 3 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -118510,8 +118520,8 @@ 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 (15 ms) -58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (42 ms total) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (31 ms) +58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (195 ms total) 58: 58: [----------] 2 tests from Argon12/OutputFiles 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -118564,10 +118574,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.004 0.002 193.1 +58: Time: 0.004 0.002 192.7 58: (ns/day) (hour/ns) -58: Performance: 789.112 0.030 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (10 ms) +58: Performance: 690.804 0.035 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (31 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]: @@ -118618,11 +118628,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.004 0.002 196.9 +58: Time: 0.051 0.026 199.6 58: (ns/day) (hour/ns) -58: Performance: 707.951 0.034 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (8 ms) -58: [----------] 2 tests from Argon12/OutputFiles (19 ms total) +58: Performance: 57.136 0.420 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (73 ms) +58: [----------] 2 tests from Argon12/OutputFiles (105 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/Trajectories 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -118650,7 +118660,7 @@ 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 -235954242 +58: Setting the LD random seed to 2113920434 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -118671,10 +118681,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.016 0.008 197.5 +58: Time: 0.055 0.028 199.3 58: (ns/day) (hour/ns) -58: Performance: 75.716 0.317 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (18 ms) +58: Performance: 21.980 1.092 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (57 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -118700,7 +118710,7 @@ 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 -1140916259 +58: Setting the LD random seed to -270151945 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -118721,10 +118731,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.014 0.007 197.3 +58: Time: 0.063 0.032 199.3 58: (ns/day) (hour/ns) -58: Performance: 86.350 0.278 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (15 ms) +58: Performance: 19.094 1.257 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (68 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -118750,7 +118760,7 @@ 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 -262420485 +58: Setting the LD random seed to 1744817901 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -118771,11 +118781,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.006 0.003 194.8 +58: Time: 0.046 0.023 199.1 58: (ns/day) (hour/ns) -58: Performance: 184.919 0.130 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (11 ms) -58: [----------] 3 tests from MdrunCanWrite/Trajectories (44 ms total) +58: Performance: 26.148 0.918 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (55 ms) +58: [----------] 3 tests from MdrunCanWrite/Trajectories (181 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/NptTrajectories 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -118803,7 +118813,7 @@ 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 2012733175 +58: Setting the LD random seed to -604053511 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -118824,10 +118834,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.003 0.002 190.8 +58: Time: 0.046 0.023 199.1 58: (ns/day) (hour/ns) -58: Performance: 162.336 0.148 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (9 ms) +58: Performance: 11.124 2.157 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (48 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]: @@ -118863,7 +118873,7 @@ 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 -572525961 +58: Setting the LD random seed to -23076865 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -118884,10 +118894,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.004 0.002 191.4 +58: Time: 0.004 0.002 190.6 58: (ns/day) (hour/ns) -58: Performance: 139.900 0.172 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (10 ms) +58: Performance: 131.538 0.182 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (18 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -118913,7 +118923,7 @@ 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 -1527533321 +58: Setting the LD random seed to -437266503 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -118934,16 +118944,16 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.003 0.002 190.6 +58: Time: 0.004 0.002 190.9 58: (ns/day) (hour/ns) -58: Performance: 148.845 0.161 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (9 ms) -58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (30 ms total) +58: Performance: 124.947 0.192 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (18 ms) +58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (86 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 12 tests from 5 test suites ran. (717 ms total) +58: [==========] 12 tests from 5 test suites ran. (1395 ms total) 58: [ PASSED ] 12 tests. -58/81 Test #58: MdrunOutputTests ............................... Passed 0.74 sec +58/81 Test #58: MdrunOutputTests ............................... Passed 1.45 sec test 59 Start 59: MdrunModulesTests @@ -118981,14 +118991,14 @@ 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 -671747908 +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 1575974621 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 (13 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (45 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -119017,18 +119027,18 @@ 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 -86667273 +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 -1703040010 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 (8 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (28 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 (13 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (25 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -119059,14 +119069,14 @@ 59: Maximum force = 7.47247842297766e+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 -939573826 +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 -1619150363 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 (10 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (20 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. @@ -119099,14 +119109,14 @@ 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 1945356278 +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 -36721161 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 (10 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (23 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -119135,23 +119145,23 @@ 59: Maximum force = 6.78276504921089e+03 on atom 2 59: Norm of force = 1.96088640980697e+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 -5583139 +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 -618168857 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 (8 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (12 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 -404750741 +59: Setting the LD random seed to -1635319809 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' -59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (12 ms) +59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (9 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]: @@ -119179,7 +119189,7 @@ 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 -719349249 +59: Setting the LD random seed to 1043591143 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: @@ -119198,9 +119208,9 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.007 0.003 195.1 +59: Time: 0.006 0.003 194.9 59: (ns/day) (hour/ns) -59: Performance: 75.597 0.317 +59: Performance: 78.963 0.304 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 59: log). 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) @@ -119221,12 +119231,12 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.005 0.003 195.2 +59: Time: 0.024 0.012 198.6 59: (ns/day) (hour/ns) -59: Performance: 158.055 0.152 +59: Performance: 35.902 0.668 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 (18 ms) -59: [----------] 9 tests from DensityFittingTest (106 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 (32 ms) +59: [----------] 9 tests from DensityFittingTest (208 ms total) 59: 59: [----------] 4 tests from MimicTest 59: [ RUN ] MimicTest.OneQuantumMol @@ -119267,15 +119277,15 @@ 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: 20 % 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: 0.001 0.000 187.6 +59: Time: 0.001 0.000 188.4 59: (ns/day) (hour/ns) -59: Performance: 258.295 0.093 +59: Performance: 233.347 0.103 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 -538595511 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -93335561 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -119284,7 +119294,7 @@ 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 (27 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]: @@ -119323,15 +119333,15 @@ 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: 18 % 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: 0.001 0.000 186.9 +59: Time: 0.001 0.000 187.9 59: (ns/day) (hour/ns) -59: Performance: 296.553 0.081 +59: Performance: 201.551 0.119 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 -889211009 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1612812683 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -119340,7 +119350,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.AllQuantumMol (7 ms) +59: [ OK ] MimicTest.AllQuantumMol (30 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]: @@ -119379,15 +119389,15 @@ 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: 18 % of the run time was spent in pair search, +59: NOTE: 20 % 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: 0.001 0.000 187.9 +59: Time: 0.001 0.000 188.2 59: (ns/day) (hour/ns) -59: Performance: 295.345 0.081 +59: Performance: 205.087 0.117 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 -9798822 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -554189393 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -119396,7 +119406,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.TwoQuantumMol (6 ms) +59: [ OK ] MimicTest.TwoQuantumMol (27 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]: @@ -119435,15 +119445,15 @@ 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: 18 % of the run time was spent in pair search, +59: NOTE: 11 % 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: 0.001 0.001 193.1 +59: Time: 0.002 0.001 194.3 59: (ns/day) (hour/ns) -59: Performance: 153.880 0.156 +59: Performance: 94.298 0.255 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 -1075059748 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147446678 59: 59: Generated 2211 of the 2211 non-bonded parameter combinations 59: @@ -119460,8 +119470,8 @@ 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 (34 ms) -59: [----------] 4 tests from MimicTest (57 ms total) +59: [ OK ] MimicTest.BondCuts (73 ms) +59: [----------] 4 tests from MimicTest (159 ms total) 59: 59: [----------] 2 tests from WithIntegrator/ImdTest 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -119501,11 +119511,11 @@ 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 35887. +59: IMD: Listening for IMD connection on port 49161. 59: IMD: -imdwait not set, starting simulation. 59: starting mdrun 'Glycine' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to -1088685193 +59: Setting the LD random seed to -16912390 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -119526,10 +119536,10 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.004 0.002 192.3 +59: Time: 0.003 0.002 188.6 59: (ns/day) (hour/ns) -59: Performance: 226.186 0.106 -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (178 ms) +59: Performance: 327.311 0.073 +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (399 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]: @@ -119563,7 +119573,7 @@ 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 57793. +59: IMD: Listening for IMD connection on port 50605. 59: IMD: -imdwait not set, starting simulation. 59: 59: Steepest Descents: @@ -119579,7 +119589,7 @@ 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 2140664575 +59: Setting the LD random seed to -951074841 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -119588,13 +119598,13 @@ 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 (154 ms) -59: [----------] 2 tests from WithIntegrator/ImdTest (332 ms total) +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (378 ms) +59: [----------] 2 tests from WithIntegrator/ImdTest (777 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 15 tests from 3 test suites ran. (859 ms total) +59: [==========] 15 tests from 3 test suites ran. (1633 ms total) 59: [ PASSED ] 15 tests. -59/81 Test #59: MdrunModulesTests .............................. Passed 0.88 sec +59/81 Test #59: MdrunModulesTests .............................. Passed 1.66 sec test 60 Start 60: MdrunIOTests @@ -119624,7 +119634,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -84934913 +60: Setting the LD random seed to -562495491 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -119641,7 +119651,7 @@ 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 (5 ms) +60: [ OK ] GromppTest.EmptyMdpFileWorks (17 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]: @@ -119668,7 +119678,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 1073625959 +60: Setting the LD random seed to -65857 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -119685,7 +119695,7 @@ 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 (4 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorks (11 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]: @@ -119718,7 +119728,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 1037032923 +60: Setting the LD random seed to 2143213314 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -119735,7 +119745,7 @@ 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 (4 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (6 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]: @@ -119763,7 +119773,7 @@ 60: 2 3 2 0.613 nm 0.000 nm 60: 60: There were 3 notes -60: Setting the LD random seed to -1513735 +60: Setting the LD random seed to 2145901855 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -119780,7 +119790,7 @@ 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 (29 ms) +60: [ OK ] GromppTest.ValidTransformationCoord (36 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]: @@ -119805,7 +119815,7 @@ 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 2080111337 +60: 2 3 2 Setting the LD random seed to -2013937738 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -119820,8 +119830,8 @@ 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 (15 ms) -60: [----------] 5 tests from GromppTest (60 ms total) +60: [ OK ] GromppTest.InvalidTransformationCoord (23 ms) +60: [----------] 5 tests from GromppTest (96 ms total) 60: 60: [----------] 6 tests from MdrunTerminationTest 60: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -119850,7 +119860,7 @@ 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 -1275081225 +60: Setting the LD random seed to -1093716420 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -119871,9 +119881,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.8 +60: Time: 0.020 0.010 198.3 60: (ns/day) (hour/ns) -60: Performance: 86.475 0.278 +60: Performance: 25.496 0.941 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -119911,14 +119921,11 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 34 % 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: 0.003 0.002 192.4 +60: Time: 0.002 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 163.115 0.147 -60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (45 ms) +60: Performance: 288.602 0.083 +60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (42 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 @@ -119946,8 +119953,8 @@ 60: starting mdrun 'spc2' 60: 100 steps, 0.1 ps. 60: -60: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps -60: Setting the LD random seed to -33588353 +60: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps +60: Setting the LD random seed to 525989739 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -119965,13 +119972,13 @@ 60: 60: This run will generate roughly 0 Mb of data 60: -60: NOTE: 13 % 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: 0.002 0.001 190.4 +60: Time: 0.002 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 279.674 0.086 +60: Performance: 770.874 0.031 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -119988,7 +119995,7 @@ 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 3, 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 @@ -120010,10 +120017,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 196.6 +60: Time: 0.021 0.011 198.4 60: (ns/day) (hour/ns) -60: Performance: 2081.015 0.012 -60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (15 ms) +60: Performance: 761.523 0.032 +60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (41 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 @@ -120040,7 +120047,7 @@ 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 2146598894 +60: Setting the LD random seed to -830474245 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -120061,9 +120068,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 190.0 +60: Time: 0.002 0.001 188.2 60: (ns/day) (hour/ns) -60: Performance: 207.434 0.116 +60: Performance: 266.462 0.090 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -120102,9 +120109,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 193.2 +60: Time: 0.002 0.001 193.8 60: (ns/day) (hour/ns) -60: Performance: 207.474 0.116 +60: Performance: 265.875 0.090 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -120142,13 +120149,10 @@ 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: 0.003 0.001 194.6 +60: Time: 0.002 0.001 194.4 60: (ns/day) (hour/ns) -60: Performance: 185.270 0.130 +60: Performance: 287.381 0.084 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -120187,9 +120191,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 193.4 +60: Time: 0.002 0.001 192.8 60: (ns/day) (hour/ns) -60: Performance: 217.781 0.110 +60: Performance: 253.951 0.095 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -120206,14 +120210,14 @@ 60: starting mdrun 'spc2' 60: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 60: -60: NOTE: 21 % of the run time was spent in pair search, +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: 0.000 0.000 176.4 +60: Time: 0.000 0.000 172.4 60: (ns/day) (hour/ns) -60: Performance: 339.632 0.071 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (25 ms) +60: Performance: 450.171 0.053 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (52 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 @@ -120240,7 +120244,7 @@ 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 -1159274533 +60: Setting the LD random seed to -470241805 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -120261,9 +120265,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 188.4 +60: Time: 0.002 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 255.143 0.094 +60: Performance: 222.233 0.108 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -120302,10 +120306,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 188.6 +60: Time: 0.002 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 413.025 0.058 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (12 ms) +60: Performance: 399.546 0.060 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (24 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 @@ -120332,7 +120336,7 @@ 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 -268452865 +60: Setting the LD random seed to -303038603 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -120353,9 +120357,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 187.9 +60: Time: 0.012 0.006 197.0 60: (ns/day) (hour/ns) -60: Performance: 225.366 0.106 +60: Performance: 44.152 0.544 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: @@ -120375,7 +120379,7 @@ 60: Run end step 4 60: Run end time 0.004 ps 60: -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (15 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 @@ -120402,7 +120406,7 @@ 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 -1110450337 +60: Setting the LD random seed to -1831504401 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -120423,9 +120427,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 188.9 +60: Time: 0.002 0.001 190.2 60: (ns/day) (hour/ns) -60: Performance: 243.377 0.099 +60: Performance: 216.480 0.111 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -120464,11 +120468,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 196.8 +60: Time: 0.002 0.001 194.6 60: (ns/day) (hour/ns) -60: Performance: 110.709 0.217 -60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (12 ms) -60: [----------] 6 tests from MdrunTerminationTest (121 ms total) +60: Performance: 212.503 0.113 +60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (20 ms) +60: [----------] 6 tests from MdrunTerminationTest (198 ms total) 60: 60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -120530,13 +120534,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.5 +60: Time: 0.010 0.005 196.1 60: (ns/day) (hour/ns) -60: Performance: 804.465 0.030 +60: Performance: 292.567 0.082 60: trr version: GMX_trn_file (double precision) 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (10 ms) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (18 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]: @@ -120596,13 +120600,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 196.2 +60: Time: 0.020 0.010 198.8 60: (ns/day) (hour/ns) -60: Performance: 711.549 0.034 +60: Performance: 146.371 0.164 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (10 ms) -60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (21 ms total) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (23 ms) +60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (41 ms total) 60: 60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -120686,9 +120690,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.0 +60: Time: 0.003 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 735.154 0.033 +60: Performance: 921.141 0.026 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -120707,9 +120711,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.7 +60: Time: 0.019 0.009 198.4 60: (ns/day) (hour/ns) -60: Performance: 493.119 0.049 +60: Performance: 82.259 0.292 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -120728,13 +120732,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 196.5 +60: Time: 0.011 0.005 197.4 60: (ns/day) (hour/ns) -60: Performance: 138.369 0.173 +60: Performance: 142.554 0.168 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: 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_full.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 (29 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 (77 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]: @@ -120816,9 +120820,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 196.4 +60: Time: 0.012 0.006 198.4 60: (ns/day) (hour/ns) -60: Performance: 565.244 0.042 +60: Performance: 238.838 0.100 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -120837,9 +120841,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 195.6 +60: Time: 0.011 0.006 198.2 60: (ns/day) (hour/ns) -60: Performance: 447.945 0.054 +60: Performance: 137.442 0.175 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -120858,13 +120862,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.7 +60: Time: 0.018 0.009 198.1 60: (ns/day) (hour/ns) -60: Performance: 417.498 0.057 +60: Performance: 84.387 0.284 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: 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_full.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 (26 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 (47 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]: @@ -120935,9 +120939,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.5 +60: Time: 0.003 0.001 192.9 60: (ns/day) (hour/ns) -60: Performance: 646.307 0.037 +60: Performance: 1042.225 0.023 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -120957,9 +120961,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.6 +60: Time: 0.014 0.007 198.2 60: (ns/day) (hour/ns) -60: Performance: 475.575 0.050 +60: Performance: 112.137 0.214 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -120979,13 +120983,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.0 +60: Time: 0.003 0.001 191.1 60: (ns/day) (hour/ns) -60: Performance: 348.004 0.069 +60: Performance: 563.979 0.043 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: 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_full.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 (21 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 (45 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]: @@ -121056,9 +121060,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.7 +60: Time: 0.003 0.001 193.2 60: (ns/day) (hour/ns) -60: Performance: 775.698 0.031 +60: Performance: 1090.564 0.022 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121078,9 +121082,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 192.9 +60: Time: 0.002 0.001 191.7 60: (ns/day) (hour/ns) -60: Performance: 530.410 0.045 +60: Performance: 602.084 0.040 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121100,13 +121104,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.9 +60: Time: 0.002 0.001 192.7 60: (ns/day) (hour/ns) -60: Performance: 516.877 0.046 +60: Performance: 601.640 0.040 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: 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_full.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 (24 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 (35 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]: @@ -121206,9 +121210,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.9 +60: Time: 0.003 0.001 190.7 60: (ns/day) (hour/ns) -60: Performance: 501.065 0.048 +60: Performance: 990.290 0.024 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121226,13 +121230,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 48 % 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 0.003 195.1 +60: Time: 0.002 0.001 190.4 60: (ns/day) (hour/ns) -60: Performance: 254.545 0.094 +60: Performance: 620.645 0.039 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121251,13 +121252,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 190.7 +60: Time: 0.003 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 550.556 0.044 +60: Performance: 551.860 0.043 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: 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_full.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 (25 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 (35 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]: @@ -121357,9 +121358,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 196.4 +60: Time: 0.004 0.002 196.9 60: (ns/day) (hour/ns) -60: Performance: 544.559 0.044 +60: Performance: 800.805 0.030 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121378,9 +121379,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 195.3 +60: Time: 0.003 0.002 195.8 60: (ns/day) (hour/ns) -60: Performance: 400.970 0.060 +60: Performance: 513.782 0.047 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121399,13 +121400,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 194.1 +60: Time: 0.003 0.001 194.4 60: (ns/day) (hour/ns) -60: Performance: 470.498 0.051 +60: Performance: 559.913 0.043 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: 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_full.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 (21 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 (32 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]: @@ -121494,9 +121495,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.7 +60: Time: 0.003 0.001 192.3 60: (ns/day) (hour/ns) -60: Performance: 737.884 0.033 +60: Performance: 1063.638 0.023 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121516,9 +121517,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 192.4 +60: Time: 0.002 0.001 190.1 60: (ns/day) (hour/ns) -60: Performance: 547.689 0.044 +60: Performance: 625.526 0.038 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121538,13 +121539,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 193.3 +60: Time: 0.002 0.001 191.2 60: (ns/day) (hour/ns) -60: Performance: 496.497 0.048 +60: Performance: 634.655 0.038 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: 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_full.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 (21 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 (39 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]: @@ -121633,9 +121634,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.7 +60: Time: 0.003 0.002 192.6 60: (ns/day) (hour/ns) -60: Performance: 779.822 0.031 +60: Performance: 971.856 0.025 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121655,9 +121656,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 193.4 +60: Time: 0.002 0.001 191.9 60: (ns/day) (hour/ns) -60: Performance: 519.428 0.046 +60: Performance: 618.292 0.039 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121677,13 +121678,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.8 +60: Time: 0.003 0.001 191.7 60: (ns/day) (hour/ns) -60: Performance: 417.979 0.057 +60: Performance: 570.989 0.042 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: 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_full.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 (21 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 (35 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]: @@ -121827,9 +121828,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 196.0 +60: Time: 0.005 0.003 193.6 60: (ns/day) (hour/ns) -60: Performance: 347.899 0.069 +60: Performance: 546.588 0.044 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121848,9 +121849,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 195.4 +60: Time: 0.019 0.010 197.8 60: (ns/day) (hour/ns) -60: Performance: 194.844 0.123 +60: Performance: 78.879 0.304 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -121869,13 +121870,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.8 +60: Time: 0.004 0.002 192.4 60: (ns/day) (hour/ns) -60: Performance: 240.985 0.100 +60: Performance: 389.897 0.062 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: 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_full.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 (65 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 (76 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]: @@ -122019,9 +122020,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.004 195.8 +60: Time: 0.006 0.003 195.4 60: (ns/day) (hour/ns) -60: Performance: 335.727 0.071 +60: Performance: 458.753 0.052 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122040,9 +122041,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.003 194.8 +60: Time: 0.004 0.002 192.4 60: (ns/day) (hour/ns) -60: Performance: 222.218 0.108 +60: Performance: 345.717 0.069 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122061,13 +122062,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 194.2 +60: Time: 0.004 0.002 185.9 60: (ns/day) (hour/ns) -60: Performance: 291.934 0.082 +60: Performance: 366.213 0.066 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: 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_full.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 (58 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 (68 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]: @@ -122200,9 +122201,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.005 196.7 +60: Time: 0.022 0.011 198.4 60: (ns/day) (hour/ns) -60: Performance: 309.251 0.078 +60: Performance: 133.577 0.180 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122221,10 +122222,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 62 % 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 0.003 194.3 +60: Time: 0.013 0.007 197.4 60: (ns/day) (hour/ns) -60: Performance: 274.305 0.087 +60: Performance: 116.753 0.206 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122244,13 +122248,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 194.0 +60: Time: 0.013 0.006 197.3 60: (ns/day) (hour/ns) -60: Performance: 286.447 0.084 +60: Performance: 121.182 0.198 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: 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_full.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 (80 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 (114 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]: @@ -122383,9 +122387,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.010 0.005 197.0 +60: Time: 0.007 0.004 195.7 60: (ns/day) (hour/ns) -60: Performance: 275.790 0.087 +60: Performance: 412.135 0.058 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122405,9 +122409,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.9 +60: Time: 0.014 0.007 197.7 60: (ns/day) (hour/ns) -60: Performance: 255.103 0.094 +60: Performance: 113.637 0.211 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122427,14 +122431,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.6 +60: Time: 0.012 0.006 196.6 60: (ns/day) (hour/ns) -60: Performance: 236.357 0.102 +60: Performance: 123.682 0.194 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: 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_full.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 (76 ms) -60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (474 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 (102 ms) +60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (713 ms total) 60: 60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -122548,9 +122552,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.017 0.008 196.6 +60: Time: 0.006 0.003 192.9 60: (ns/day) (hour/ns) -60: Performance: 174.526 0.138 +60: Performance: 514.240 0.047 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122569,9 +122573,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.014 0.007 195.8 +60: Time: 0.004 0.002 191.5 60: (ns/day) (hour/ns) -60: Performance: 104.993 0.229 +60: Performance: 331.049 0.072 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122590,13 +122594,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 187.1 +60: Time: 0.021 0.011 198.0 60: (ns/day) (hour/ns) -60: Performance: 240.985 0.100 +60: Performance: 72.453 0.331 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: 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_full.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 (81 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 (143 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]: @@ -122707,10 +122711,13 @@ 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: 0.010 0.005 197.1 +60: Time: 0.056 0.028 199.5 60: (ns/day) (hour/ns) -60: Performance: 283.103 0.085 +60: Performance: 51.890 0.463 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122729,9 +122736,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 196.4 +60: Time: 0.030 0.015 199.1 60: (ns/day) (hour/ns) -60: Performance: 193.629 0.124 +60: Performance: 51.901 0.462 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122749,14 +122756,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 50 % 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: 0.010 0.005 194.3 +60: Time: 0.064 0.032 199.2 60: (ns/day) (hour/ns) -60: Performance: 153.107 0.157 +60: Performance: 24.246 0.990 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: 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_full.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 (77 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 (207 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]: @@ -122857,9 +122867,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 195.0 +60: Time: 0.025 0.013 197.6 60: (ns/day) (hour/ns) -60: Performance: 357.094 0.067 +60: Performance: 115.130 0.208 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122879,9 +122889,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 192.4 +60: Time: 0.006 0.003 192.5 60: (ns/day) (hour/ns) -60: Performance: 268.281 0.089 +60: Performance: 244.270 0.098 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -122901,13 +122911,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 192.9 +60: Time: 0.006 0.003 193.4 60: (ns/day) (hour/ns) -60: Performance: 248.969 0.096 +60: Performance: 238.570 0.101 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: 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_full.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 (101 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 (294 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]: @@ -123008,9 +123018,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.005 195.5 +60: Time: 0.056 0.028 199.1 60: (ns/day) (hour/ns) -60: Performance: 325.544 0.074 +60: Performance: 52.304 0.459 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123030,9 +123040,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 193.2 +60: Time: 0.023 0.012 197.9 60: (ns/day) (hour/ns) -60: Performance: 235.930 0.102 +60: Performance: 65.643 0.366 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123052,14 +123062,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.003 191.9 +60: Time: 0.024 0.012 197.8 60: (ns/day) (hour/ns) -60: Performance: 227.631 0.105 +60: Performance: 64.851 0.370 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: 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_full.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 (88 ms) -60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (349 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 (320 ms) +60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (965 ms total) 60: 60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -123148,9 +123158,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.0 +60: Time: 0.004 0.002 192.8 60: (ns/day) (hour/ns) -60: Performance: 785.790 0.031 +60: Performance: 785.489 0.031 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123170,9 +123180,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.2 +60: Time: 0.003 0.002 191.5 60: (ns/day) (hour/ns) -60: Performance: 469.549 0.051 +60: Performance: 499.922 0.048 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123192,13 +123202,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.6 +60: Time: 0.003 0.002 191.8 60: (ns/day) (hour/ns) -60: Performance: 470.566 0.051 +60: Performance: 480.267 0.050 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: 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_full.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 (23 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 (75 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]: @@ -123269,9 +123279,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.9 +60: Time: 0.004 0.002 191.5 60: (ns/day) (hour/ns) -60: Performance: 697.373 0.034 +60: Performance: 756.923 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123291,9 +123301,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.1 +60: Time: 0.003 0.002 190.2 60: (ns/day) (hour/ns) -60: Performance: 416.113 0.058 +60: Performance: 477.804 0.050 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123313,13 +123323,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.4 +60: Time: 0.003 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 478.154 0.050 +60: Performance: 446.535 0.054 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: 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_full.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 (27 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 (60 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]: @@ -123398,9 +123408,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.003 194.9 +60: Time: 0.004 0.002 190.8 60: (ns/day) (hour/ns) -60: Performance: 420.060 0.057 +60: Performance: 664.573 0.036 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123420,9 +123430,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.5 +60: Time: 0.011 0.005 196.6 60: (ns/day) (hour/ns) -60: Performance: 427.008 0.056 +60: Performance: 142.772 0.168 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123442,13 +123452,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.4 +60: Time: 0.003 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 410.302 0.058 +60: Performance: 443.680 0.054 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: 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_full.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 (25 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 (40 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]: @@ -123535,9 +123545,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 195.7 +60: Time: 0.006 0.003 196.4 60: (ns/day) (hour/ns) -60: Performance: 579.058 0.041 +60: Performance: 495.344 0.048 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123557,9 +123567,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.5 +60: Time: 0.005 0.003 195.9 60: (ns/day) (hour/ns) -60: Performance: 388.782 0.062 +60: Performance: 287.356 0.084 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123579,13 +123589,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 191.0 +60: Time: 0.004 0.002 192.0 60: (ns/day) (hour/ns) -60: Performance: 325.758 0.074 +60: Performance: 360.386 0.067 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: 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_full.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 (26 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 (37 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]: @@ -123656,9 +123666,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.2 +60: Time: 0.007 0.004 197.2 60: (ns/day) (hour/ns) -60: Performance: 499.157 0.048 +60: Performance: 406.023 0.059 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123678,9 +123688,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 194.3 +60: Time: 0.005 0.003 196.1 60: (ns/day) (hour/ns) -60: Performance: 335.062 0.072 +60: Performance: 293.934 0.082 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123700,13 +123710,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.4 +60: Time: 0.007 0.003 193.9 60: (ns/day) (hour/ns) -60: Performance: 338.399 0.071 +60: Performance: 231.739 0.104 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: 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_full.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 (26 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 (38 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]: @@ -123777,9 +123787,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.8 +60: Time: 0.021 0.010 198.8 60: (ns/day) (hour/ns) -60: Performance: 497.786 0.048 +60: Performance: 141.770 0.169 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123799,9 +123809,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 194.6 +60: Time: 0.006 0.003 196.4 60: (ns/day) (hour/ns) -60: Performance: 324.204 0.074 +60: Performance: 244.691 0.098 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123821,14 +123831,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.7 +60: Time: 0.013 0.006 196.5 60: (ns/day) (hour/ns) -60: Performance: 332.060 0.072 +60: Performance: 121.702 0.197 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: 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_full.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 (26 ms) -60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (156 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 (50 ms) +60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (301 ms total) 60: 60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -123932,9 +123942,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.2 +60: Time: 0.004 0.002 192.3 60: (ns/day) (hour/ns) -60: Performance: 666.010 0.036 +60: Performance: 698.005 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123953,9 +123963,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 189.5 +60: Time: 0.003 0.002 189.2 60: (ns/day) (hour/ns) -60: Performance: 413.370 0.058 +60: Performance: 483.470 0.050 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -123974,13 +123984,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 182.1 +60: Time: 0.003 0.002 189.1 60: (ns/day) (hour/ns) -60: Performance: 457.496 0.052 +60: Performance: 451.855 0.053 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: 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_full.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 (25 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 (74 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]: @@ -124062,9 +124072,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.2 +60: Time: 0.004 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 702.142 0.034 +60: Performance: 731.054 0.033 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124083,9 +124093,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.2 +60: Time: 0.003 0.002 189.7 60: (ns/day) (hour/ns) -60: Performance: 437.843 0.055 +60: Performance: 468.672 0.051 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124104,13 +124114,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 194.1 +60: Time: 0.003 0.002 190.6 60: (ns/day) (hour/ns) -60: Performance: 210.609 0.114 +60: Performance: 438.608 0.055 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: 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_full.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 (30 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 (96 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]: @@ -124211,13 +124221,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 62 % 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: 0.014 0.007 198.4 +60: Time: 0.005 0.003 196.4 60: (ns/day) (hour/ns) -60: Performance: 210.575 0.114 +60: Performance: 561.688 0.043 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124236,9 +124243,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 195.7 +60: Time: 0.004 0.002 195.6 60: (ns/day) (hour/ns) -60: Performance: 353.358 0.068 +60: Performance: 343.459 0.070 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124256,17 +124263,14 @@ 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: 0.005 0.003 193.2 +60: Time: 0.004 0.002 193.4 60: (ns/day) (hour/ns) -60: Performance: 297.473 0.081 +60: Performance: 341.947 0.070 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: 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_full.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 (30 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 (57 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]: @@ -124348,9 +124352,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 195.9 +60: Time: 0.005 0.003 196.2 60: (ns/day) (hour/ns) -60: Performance: 568.478 0.042 +60: Performance: 541.781 0.044 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124369,9 +124373,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 195.5 +60: Time: 0.004 0.002 192.1 60: (ns/day) (hour/ns) -60: Performance: 343.496 0.070 +60: Performance: 353.933 0.068 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124390,14 +124394,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.8 +60: Time: 0.004 0.002 193.0 60: (ns/day) (hour/ns) -60: Performance: 374.282 0.064 +60: Performance: 339.916 0.071 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: 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_full.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 (30 ms) -60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (116 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 (48 ms) +60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (277 ms total) 60: 60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -124502,9 +124506,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.7 +60: Time: 0.004 0.002 191.8 60: (ns/day) (hour/ns) -60: Performance: 663.786 0.036 +60: Performance: 673.878 0.036 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124524,9 +124528,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.1 +60: Time: 0.004 0.002 189.6 60: (ns/day) (hour/ns) -60: Performance: 455.134 0.053 +60: Performance: 419.053 0.057 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124546,13 +124550,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.9 +60: Time: 0.003 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 495.592 0.048 +60: Performance: 430.049 0.056 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: 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_full.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 (24 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 (207 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]: @@ -124639,9 +124643,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.2 +60: Time: 0.004 0.002 191.8 60: (ns/day) (hour/ns) -60: Performance: 647.529 0.037 +60: Performance: 719.611 0.033 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124661,9 +124665,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.9 +60: Time: 0.003 0.002 189.7 60: (ns/day) (hour/ns) -60: Performance: 485.269 0.049 +60: Performance: 426.339 0.056 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124683,13 +124687,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.2 +60: Time: 0.003 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 461.184 0.052 +60: Performance: 444.042 0.054 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: 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_full.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 (22 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 (95 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]: @@ -124776,9 +124780,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.8 +60: Time: 0.004 0.002 189.5 60: (ns/day) (hour/ns) -60: Performance: 679.977 0.035 +60: Performance: 706.166 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124798,9 +124802,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.2 +60: Time: 0.003 0.002 190.0 60: (ns/day) (hour/ns) -60: Performance: 446.290 0.054 +60: Performance: 445.194 0.054 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124820,13 +124824,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.9 +60: Time: 0.003 0.002 190.7 60: (ns/day) (hour/ns) -60: Performance: 472.338 0.051 +60: Performance: 444.708 0.054 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: 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_full.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 (22 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 (96 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]: @@ -124917,9 +124921,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.0 +60: Time: 0.004 0.002 192.8 60: (ns/day) (hour/ns) -60: Performance: 723.584 0.033 +60: Performance: 634.263 0.038 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124939,9 +124943,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.2 +60: Time: 0.003 0.002 190.6 60: (ns/day) (hour/ns) -60: Performance: 511.125 0.047 +60: Performance: 451.542 0.053 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -124961,13 +124965,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.1 +60: Time: 0.004 0.002 190.9 60: (ns/day) (hour/ns) -60: Performance: 476.617 0.050 +60: Performance: 421.763 0.057 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: 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_full.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 (22 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 (71 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]: @@ -125038,9 +125042,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.7 +60: Time: 0.004 0.006 65.5 60: (ns/day) (hour/ns) -60: Performance: 685.196 0.035 +60: Performance: 229.189 0.105 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125060,9 +125064,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.4 +60: Time: 0.019 0.010 197.1 60: (ns/day) (hour/ns) -60: Performance: 469.685 0.051 +60: Performance: 80.056 0.300 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125082,13 +125086,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.7 +60: Time: 0.012 0.006 196.7 60: (ns/day) (hour/ns) -60: Performance: 442.596 0.054 +60: Performance: 127.372 0.188 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: 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_full.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 (22 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 (43 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]: @@ -125159,9 +125163,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.6 +60: Time: 0.034 0.017 198.6 60: (ns/day) (hour/ns) -60: Performance: 721.381 0.033 +60: Performance: 85.080 0.282 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125181,9 +125185,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.6 +60: Time: 0.010 0.005 196.0 60: (ns/day) (hour/ns) -60: Performance: 451.417 0.053 +60: Performance: 159.853 0.150 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125203,13 +125207,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.8 +60: Time: 0.010 0.005 195.8 60: (ns/day) (hour/ns) -60: Performance: 449.241 0.053 +60: Performance: 156.067 0.154 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: 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_full.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 (23 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 (50 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]: @@ -125308,9 +125312,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.0 +60: Time: 0.004 0.002 192.0 60: (ns/day) (hour/ns) -60: Performance: 676.468 0.035 +60: Performance: 725.373 0.033 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125330,9 +125334,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.3 +60: Time: 0.020 0.010 197.9 60: (ns/day) (hour/ns) -60: Performance: 472.064 0.051 +60: Performance: 75.278 0.319 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125352,13 +125356,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.2 +60: Time: 0.003 0.002 188.8 60: (ns/day) (hour/ns) -60: Performance: 429.709 0.056 +60: Performance: 433.940 0.055 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: 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_full.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 (23 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 (73 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]: @@ -125437,9 +125441,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.3 +60: Time: 0.021 0.011 198.2 60: (ns/day) (hour/ns) -60: Performance: 683.296 0.035 +60: Performance: 137.901 0.174 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125459,9 +125463,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.0 +60: Time: 0.003 0.002 190.2 60: (ns/day) (hour/ns) -60: Performance: 471.178 0.051 +60: Performance: 466.527 0.051 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125481,13 +125485,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.5 +60: Time: 0.066 0.033 199.2 60: (ns/day) (hour/ns) -60: Performance: 456.280 0.053 +60: Performance: 23.581 1.018 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: 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_full.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 (23 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 (86 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]: @@ -125566,9 +125570,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.3 +60: Time: 0.004 0.002 192.3 60: (ns/day) (hour/ns) -60: Performance: 697.136 0.034 +60: Performance: 650.607 0.037 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125588,9 +125592,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.9 +60: Time: 0.003 0.002 189.8 60: (ns/day) (hour/ns) -60: Performance: 453.804 0.053 +60: Performance: 474.468 0.051 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125610,13 +125614,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.8 +60: Time: 0.004 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 437.256 0.055 +60: Performance: 422.637 0.057 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: 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_full.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 (23 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 (69 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]: @@ -125719,9 +125723,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 195.8 +60: Time: 0.032 0.016 199.2 60: (ns/day) (hour/ns) -60: Performance: 601.973 0.040 +60: Performance: 90.008 0.267 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125741,9 +125745,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.0 +60: Time: 0.006 0.003 195.8 60: (ns/day) (hour/ns) -60: Performance: 385.975 0.062 +60: Performance: 261.820 0.092 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125763,13 +125767,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.7 +60: Time: 0.004 0.002 192.0 60: (ns/day) (hour/ns) -60: Performance: 336.444 0.071 +60: Performance: 337.489 0.071 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: 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_full.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 (25 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 (89 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]: @@ -125856,9 +125860,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.9 +60: Time: 0.024 0.012 198.9 60: (ns/day) (hour/ns) -60: Performance: 476.052 0.050 +60: Performance: 122.621 0.196 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125878,9 +125882,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 194.7 +60: Time: 0.020 0.010 198.0 60: (ns/day) (hour/ns) -60: Performance: 306.157 0.078 +60: Performance: 75.694 0.317 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -125900,13 +125904,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.0 +60: Time: 0.004 0.002 191.8 60: (ns/day) (hour/ns) -60: Performance: 362.468 0.066 +60: Performance: 337.733 0.071 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: 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_full.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 (26 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 (75 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]: @@ -125993,9 +125997,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 195.9 +60: Time: 0.014 0.007 198.4 60: (ns/day) (hour/ns) -60: Performance: 574.361 0.042 +60: Performance: 205.511 0.117 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126015,9 +126019,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.4 +60: Time: 0.004 0.003 154.6 60: (ns/day) (hour/ns) -60: Performance: 383.434 0.063 +60: Performance: 269.678 0.089 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126037,13 +126041,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.0 +60: Time: 0.004 0.002 191.7 60: (ns/day) (hour/ns) -60: Performance: 345.680 0.069 +60: Performance: 333.349 0.072 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: 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_full.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 (24 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 (72 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]: @@ -126134,9 +126138,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 195.2 +60: Time: 1.617 0.809 200.0 60: (ns/day) (hour/ns) -60: Performance: 552.817 0.043 +60: Performance: 1.816 13.216 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126156,9 +126160,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.3 +60: Time: 0.005 0.003 195.4 60: (ns/day) (hour/ns) -60: Performance: 333.213 0.072 +60: Performance: 301.627 0.080 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126180,11 +126184,11 @@ 60: Core t (s) Wall t (s) (%) 60: Time: 0.005 0.002 191.3 60: (ns/day) (hour/ns) -60: Performance: 326.541 0.073 +60: Performance: 326.214 0.074 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: 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_full.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 (25 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 (886 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]: @@ -126255,9 +126259,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.1 +60: Time: 0.005 0.003 177.2 60: (ns/day) (hour/ns) -60: Performance: 474.842 0.051 +60: Performance: 482.692 0.050 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126277,9 +126281,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 196.7 +60: Time: 0.004 0.002 195.3 60: (ns/day) (hour/ns) -60: Performance: 202.741 0.118 +60: Performance: 384.157 0.062 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126299,13 +126303,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 191.5 +60: Time: 0.005 0.003 191.8 60: (ns/day) (hour/ns) -60: Performance: 317.946 0.075 +60: Performance: 306.243 0.078 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: 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_full.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 (27 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 (38 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]: @@ -126376,9 +126380,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 195.8 +60: Time: 0.008 0.004 196.9 60: (ns/day) (hour/ns) -60: Performance: 544.655 0.044 +60: Performance: 370.562 0.065 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126398,9 +126402,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 194.6 +60: Time: 0.004 0.002 194.7 60: (ns/day) (hour/ns) -60: Performance: 342.234 0.070 +60: Performance: 349.383 0.069 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126420,13 +126424,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.3 +60: Time: 0.020 0.010 197.8 60: (ns/day) (hour/ns) -60: Performance: 339.068 0.071 +60: Performance: 75.302 0.319 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: 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_full.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 (24 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 (45 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 60: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (0 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/16 @@ -126501,9 +126505,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.2 +60: Time: 0.030 0.015 199.1 60: (ns/day) (hour/ns) -60: Performance: 518.045 0.046 +60: Performance: 97.989 0.245 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126523,9 +126527,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.0 +60: Time: 0.013 0.007 197.7 60: (ns/day) (hour/ns) -60: Performance: 356.486 0.067 +60: Performance: 119.320 0.201 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126545,14 +126549,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.4 +60: Time: 0.005 0.003 190.3 60: (ns/day) (hour/ns) -60: Performance: 332.635 0.072 +60: Performance: 292.510 0.082 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: 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_full.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 (25 ms) -60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (389 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 (50 ms) +60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (2053 ms total) 60: 60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 60: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -126624,13 +126628,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 36 % 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: 0.012 0.006 197.3 +60: Time: 0.024 0.012 199.0 60: (ns/day) (hour/ns) -60: Performance: 236.891 0.101 +60: Performance: 124.160 0.193 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126650,9 +126651,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 191.1 +60: Time: 0.005 0.002 195.5 60: (ns/day) (hour/ns) -60: Performance: 294.040 0.082 +60: Performance: 331.520 0.072 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126672,14 +126673,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 189.3 +60: Time: 0.005 0.002 192.6 60: (ns/day) (hour/ns) -60: Performance: 288.704 0.083 +60: Performance: 314.694 0.076 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: 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_full.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 (31 ms) -60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (31 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 (62 ms) +60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (63 ms total) 60: 60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -126779,9 +126780,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 193.9 +60: Time: 0.003 0.002 190.3 60: (ns/day) (hour/ns) -60: Performance: 404.026 0.059 +60: Performance: 853.268 0.028 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126800,9 +126801,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.5 +60: Time: 0.003 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 422.637 0.057 +60: Performance: 532.228 0.045 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126821,13 +126822,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 194.4 +60: Time: 0.003 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 182.502 0.132 +60: Performance: 537.048 0.045 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: 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_full.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 (39 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 (84 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]: @@ -126925,9 +126926,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.003 195.5 +60: Time: 0.005 0.002 195.8 60: (ns/day) (hour/ns) -60: Performance: 425.985 0.056 +60: Performance: 624.427 0.038 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126946,9 +126947,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 192.4 +60: Time: 0.004 0.002 195.4 60: (ns/day) (hour/ns) -60: Performance: 186.264 0.129 +60: Performance: 386.845 0.062 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -126967,18 +126968,18 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 192.5 +60: Time: 0.004 0.002 192.8 60: (ns/day) (hour/ns) -60: Performance: 284.350 0.084 +60: Performance: 382.984 0.063 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: 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_full.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 (35 ms) -60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (75 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 (99 ms) +60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (183 ms total) 60: 60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -60: Setting the AWH bias MC random seed to 1040157679 +60: Setting the AWH bias MC random seed to -1664113795 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 @@ -127009,7 +127010,7 @@ 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 -459265 +60: Setting the AWH bias MC random seed to -222325459 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 @@ -127091,9 +127092,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 193.4 +60: Time: 0.069 0.034 198.9 60: (ns/day) (hour/ns) -60: Performance: 370.607 0.065 +60: Performance: 42.611 0.563 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -127113,9 +127114,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.022 0.011 197.6 +60: Time: 0.006 0.003 191.6 60: (ns/day) (hour/ns) -60: Performance: 68.812 0.349 +60: Performance: 264.367 0.091 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -127135,15 +127136,15 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 190.7 +60: Time: 0.005 0.003 189.7 60: (ns/day) (hour/ns) -60: Performance: 262.093 0.092 +60: Performance: 282.087 0.085 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: 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_full.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 (94 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 (220 ms) 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -60: Setting the AWH bias MC random seed to -1207959809 +60: Setting the AWH bias MC random seed to 1063256025 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 @@ -127174,7 +127175,7 @@ 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 -1430327305 +60: Setting the AWH bias MC random seed to -578446465 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 @@ -127256,9 +127257,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 193.4 +60: Time: 0.127 0.064 199.6 60: (ns/day) (hour/ns) -60: Performance: 359.512 0.067 +60: Performance: 23.019 1.043 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -127278,9 +127279,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 191.7 +60: Time: 0.035 0.018 197.7 60: (ns/day) (hour/ns) -60: Performance: 239.921 0.100 +60: Performance: 44.408 0.540 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -127300,14 +127301,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 193.7 +60: Time: 0.006 0.003 191.5 60: (ns/day) (hour/ns) -60: Performance: 199.822 0.120 +60: Performance: 267.357 0.090 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: 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_full.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 (97 ms) -60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (191 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 (256 ms) +60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (477 ms total) 60: 60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 60: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -127401,10 +127402,13 @@ 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: 0.021 0.011 198.4 +60: Time: 0.055 0.027 199.5 60: (ns/day) (hour/ns) -60: Performance: 138.325 0.174 +60: Performance: 53.697 0.447 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -127424,9 +127428,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.012 0.006 196.7 +60: Time: 0.050 0.025 199.3 60: (ns/day) (hour/ns) -60: Performance: 130.669 0.184 +60: Performance: 31.066 0.773 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -127446,14 +127450,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 193.7 +60: Time: 0.038 0.019 198.1 60: (ns/day) (hour/ns) -60: Performance: 135.941 0.177 +60: Performance: 40.836 0.588 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: 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_full.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 (106 ms) -60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (106 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 (234 ms) +60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (235 ms total) 60: 60: [----------] 3 tests from Checking/InitialConstraintsTest 60: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -127485,7 +127489,7 @@ 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 -9437186 +60: Setting the LD random seed to -268895442 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -127510,11 +127514,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 188.1 +60: Time: 0.002 0.001 186.4 60: (ns/day) (hour/ns) -60: Performance: 147.702 0.162 +60: Performance: 131.443 0.183 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 (17 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (30 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/1 60: Number of degrees of freedom in T-Coupling group rest is 11.00 60: @@ -127544,7 +127548,7 @@ 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 -829247770 +60: Setting the LD random seed to -1166540826 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -127569,11 +127573,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 193.1 +60: Time: 0.035 0.018 199.1 60: (ns/day) (hour/ns) -60: Performance: 113.548 0.211 +60: Performance: 9.704 2.473 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 (12 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (34 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]: @@ -127608,7 +127612,7 @@ 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 -41944081 +60: Setting the LD random seed to -537923625 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -127633,17 +127637,17 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 187.6 +60: Time: 0.003 0.001 186.8 60: (ns/day) (hour/ns) -60: Performance: 145.013 0.166 +60: Performance: 126.290 0.190 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 (8 ms) -60: [----------] 3 tests from Checking/InitialConstraintsTest (39 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (37 ms) +60: [----------] 3 tests from Checking/InitialConstraintsTest (102 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 66 tests from 13 test suites ran. (3750 ms total) +60: [==========] 66 tests from 13 test suites ran. (7676 ms total) 60: [ PASSED ] 66 tests. -60/81 Test #60: MdrunIOTests ................................... Passed 3.78 sec +60/81 Test #60: MdrunIOTests ................................... Passed 7.75 sec test 61 Start 61: MdrunTestsOneRank @@ -127694,7 +127698,7 @@ 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 -712641550 +61: Setting the LD random seed to 1341808061 61: 61: Generated 330891 of the 330891 non-bonded parameter combinations 61: @@ -127736,13 +127740,13 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 41 % of the run time was spent in pair search, +61: NOTE: 44 % 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: 0.521 0.261 199.9 +61: Time: 1.269 0.634 200.0 61: (ns/day) (hour/ns) -61: Performance: 4.972 4.827 +61: Performance: 2.043 11.749 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -127767,15 +127771,15 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 25 % 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: 0.368 0.184 199.9 +61: Time: 0.899 0.450 199.9 61: (ns/day) (hour/ns) -61: Performance: 7.037 3.411 -61: [ OK ] CompelTest.SwapCanRun (1201 ms) -61: [----------] 1 test from CompelTest (1202 ms total) +61: Performance: 2.883 8.324 +61: [ OK ] CompelTest.SwapCanRun (2642 ms) +61: [----------] 1 test from CompelTest (2642 ms total) 61: 61: [----------] 6 tests from BondedInteractionsTest 61: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -127818,21 +127822,21 @@ 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: 19 % 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: 0.001 0.000 188.6 +61: Time: 0.001 0.000 188.1 61: (ns/day) (hour/ns) -61: Performance: 286.473 0.084 -61: Setting the LD random seed to -33554794 +61: Performance: 233.648 0.103 +61: Setting the LD random seed to -23078669 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 (9 ms) +61: [ OK ] BondedInteractionsTest.NormalBondWorks (25 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]: @@ -127873,21 +127877,21 @@ 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: 20 % 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: 0.000 0.000 188.0 +61: Time: 0.001 0.000 187.0 61: (ns/day) (hour/ns) -61: Performance: 351.151 0.068 -61: Setting the LD random seed to 972897791 +61: Performance: 242.238 0.099 +61: Setting the LD random seed to -33834245 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 (6 ms) +61: [ OK ] BondedInteractionsTest.TabulatedBondWorks (35 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]: @@ -127928,21 +127932,21 @@ 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: 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: 0.000 0.000 189.0 +61: Time: 0.001 0.000 187.5 61: (ns/day) (hour/ns) -61: Performance: 343.496 0.070 -61: Setting the LD random seed to 2146303999 +61: Performance: 261.086 0.092 +61: Setting the LD random seed to -201622577 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 (5 ms) +61: [ OK ] BondedInteractionsTest.NormalAngleWorks (23 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]: @@ -127983,21 +127987,21 @@ 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: 22 % 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: 0.000 0.000 188.3 +61: Time: 0.001 0.000 188.4 61: (ns/day) (hour/ns) -61: Performance: 364.575 0.066 -61: Setting the LD random seed to -55183457 +61: Performance: 232.897 0.103 +61: Setting the LD random seed to -8668195 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 (6 ms) +61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (12 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]: @@ -128038,21 +128042,21 @@ 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: 19 % 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: 0.000 0.000 187.8 +61: Time: 0.001 0.000 188.4 61: (ns/day) (hour/ns) -61: Performance: 333.690 0.072 -61: Setting the LD random seed to -1107362434 +61: Performance: 246.690 0.097 +61: Setting the LD random seed to -101720330 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 (5 ms) +61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 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]: @@ -128093,22 +128097,22 @@ 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: 22 % of the run time was spent in pair search, +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: 0.001 0.000 189.2 +61: Time: 0.001 0.000 188.2 61: (ns/day) (hour/ns) -61: Performance: 320.697 0.075 -61: Setting the LD random seed to 1791479718 +61: Performance: 278.760 0.086 +61: Setting the LD random seed to -84606994 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 (6 ms) -61: [----------] 6 tests from BondedInteractionsTest (40 ms total) +61: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (12 ms) +61: [----------] 6 tests from BondedInteractionsTest (118 ms total) 61: 61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -128142,7 +128146,7 @@ 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 1068993444 +61: Setting the LD random seed to 1404893119 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -128163,9 +128167,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.008 0.004 195.3 +61: Time: 0.094 0.047 199.4 61: (ns/day) (hour/ns) -61: Performance: 100.384 0.239 +61: Performance: 9.185 2.613 61: Generating 1-4 interactions: fudge = 0.5 61: 61: NOTE 1 [file ala.top, line 256]: @@ -128196,7 +128200,7 @@ 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 -16876072 +61: Setting the LD random seed to -1140998228 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -128217,9 +128221,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.007 0.004 194.0 +61: Time: 0.094 0.047 199.2 61: (ns/day) (hour/ns) -61: Performance: 115.498 0.208 +61: Performance: 9.175 2.616 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: 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: Reading energy frame 0 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) @@ -128227,7 +128231,7 @@ 61: 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: 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: Reading energy frame 0 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 (351 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 (1082 ms) 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 61: Generating 1-4 interactions: fudge = 0.5 61: @@ -128259,7 +128263,7 @@ 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 -1082393891 +61: Setting the LD random seed to 2145120059 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -128280,9 +128284,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 195.7 +61: Time: 0.042 0.021 198.7 61: (ns/day) (hour/ns) -61: Performance: 91.665 0.262 +61: Performance: 20.563 1.167 61: Generating 1-4 interactions: fudge = 0.5 61: 61: NOTE 1 [file ala.top, line 256]: @@ -128315,7 +128319,7 @@ 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 -134743362 +61: Setting the LD random seed to -8193 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -128336,17 +128340,17 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.008 0.004 194.5 +61: Time: 0.032 0.016 198.4 61: (ns/day) (hour/ns) -61: Performance: 102.254 0.235 +61: Performance: 26.982 0.889 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (59 ms) -61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (410 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 (246 ms) +61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1329 ms total) 61: 61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -128371,7 +128375,7 @@ 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 -1091076357 +61: Setting the LD random seed to 2126511930 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -128386,9 +128390,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.002 189.0 +61: Time: 0.025 0.013 197.7 61: (ns/day) (hour/ns) -61: Performance: 261.275 0.092 +61: Performance: 33.607 0.714 61: Generating 1-4 interactions: fudge = 0.5 61: Pull group 1 'FirstWaterMolecule' has 3 atoms 61: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -128412,7 +128416,7 @@ 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 -143737969 +61: Setting the LD random seed to -2429153 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -128427,17 +128431,17 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.002 188.9 +61: Time: 0.003 0.002 189.7 61: (ns/day) (hour/ns) -61: Performance: 239.579 0.100 +61: Performance: 249.201 0.096 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (23 ms) -61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (23 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 (69 ms) +61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (69 ms total) 61: 61: [----------] 8 tests from FreezeWorks/FreezeGroupTest 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -128515,12 +128519,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 191.0 +61: Time: 0.044 0.022 198.8 61: (ns/day) (hour/ns) -61: Performance: 378.275 0.063 +61: Performance: 34.888 0.688 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (45 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (85 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]: @@ -128596,12 +128600,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 190.7 +61: Time: 0.004 0.002 189.1 61: (ns/day) (hour/ns) -61: Performance: 362.872 0.066 +61: Performance: 363.762 0.066 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (25 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (66 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]: @@ -128677,12 +128681,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.019 0.009 197.0 +61: Time: 0.021 0.011 198.1 61: (ns/day) (hour/ns) -61: Performance: 82.355 0.291 +61: Performance: 71.925 0.334 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (28 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (59 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. @@ -128758,12 +128762,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.010 0.005 196.7 +61: Time: 0.004 0.002 191.7 61: (ns/day) (hour/ns) -61: Performance: 156.464 0.153 +61: Performance: 347.596 0.069 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (27 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (49 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]: @@ -128835,12 +128839,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 191.9 +61: Time: 0.006 0.003 193.2 61: (ns/day) (hour/ns) -61: Performance: 374.282 0.064 +61: Performance: 268.060 0.090 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (24 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (29 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]: @@ -128912,12 +128916,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.002 192.5 +61: Time: 0.005 0.002 192.1 61: (ns/day) (hour/ns) -61: Performance: 428.411 0.056 +61: Performance: 324.526 0.074 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (27 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (38 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]: @@ -128989,13 +128993,13 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 192.1 +61: Time: 0.006 0.003 192.5 61: (ns/day) (hour/ns) -61: Performance: 396.968 0.060 +61: Performance: 247.420 0.097 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (24 ms) -61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (204 ms total) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (36 ms) +61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (366 ms total) 61: 61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -129037,7 +129041,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -1617174529 +61: Setting gen_seed to 2012165717 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -129046,11 +129050,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.005 0.002 193.8 +61: Time: 0.003 0.002 188.9 61: (ns/day) (hour/ns) -61: Performance: 640.198 0.037 +61: Performance: 895.276 0.027 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (9 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (56 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]: @@ -129090,7 +129094,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -33033 +61: Setting gen_seed to 983548525 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -129099,11 +129103,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.001 189.9 +61: Time: 0.003 0.002 189.2 61: (ns/day) (hour/ns) -61: Performance: 1089.888 0.022 +61: Performance: 915.892 0.026 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (9 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (52 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]: @@ -129143,7 +129147,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -541590535 +61: Setting gen_seed to -1075986577 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -129152,11 +129156,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.001 191.5 +61: Time: 0.004 0.002 189.7 61: (ns/day) (hour/ns) -61: Performance: 1067.416 0.022 +61: Performance: 826.950 0.029 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (9 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (33 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]: @@ -129196,7 +129200,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -76257797 +61: Setting gen_seed to -671088798 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -129205,19 +129209,19 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.030 0.015 198.6 +61: Time: 0.004 0.002 189.8 61: (ns/day) (hour/ns) -61: Performance: 101.541 0.236 +61: Performance: 821.948 0.029 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (21 ms) -61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (50 ms total) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (15 ms) +61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (157 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 22 tests from 6 test suites ran. (2611 ms total) +61: [==========] 22 tests from 6 test suites ran. (5642 ms total) 61: [ PASSED ] 21 tests. 61: [ SKIPPED ] 1 test, listed below: 61: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -61/81 Test #61: MdrunTestsOneRank .............................. Passed 2.64 sec +61/81 Test #61: MdrunTestsOneRank .............................. Passed 5.73 sec test 62 Start 62: MdrunTestsTwoRanks @@ -129268,7 +129272,7 @@ 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 2145378298 +62: Setting the LD random seed to 1055913917 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -129313,19 +129317,19 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 9.7%. -62: The balanceable part of the MD step is 18%, 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: 7.0%. +62: The balanceable part of the MD step is 13%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.9%. 62: 62: -62: NOTE: 11 % of the run time was spent in domain decomposition, -62: 27 % of the run time was spent in pair search, +62: NOTE: 12 % 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: 0.965 0.241 399.7 +62: Time: 2.462 0.616 399.9 62: (ns/day) (hour/ns) -62: Performance: 5.370 4.469 +62: Performance: 2.105 11.400 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). 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) @@ -129350,15 +129354,15 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 18 % of the run time was spent in pair search, +62: NOTE: 17 % 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: 0.684 0.171 399.6 +62: Time: 1.701 0.425 399.8 62: (ns/day) (hour/ns) -62: Performance: 7.568 3.171 -62: [ OK ] CompelTest.SwapCanRun (1622 ms) -62: [----------] 1 test from CompelTest (1623 ms total) +62: Performance: 3.046 7.879 +62: [ OK ] CompelTest.SwapCanRun (2239 ms) +62: [----------] 1 test from CompelTest (2239 ms total) 62: 62: [----------] 6 tests from BondedInteractionsTest 62: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -129401,22 +129405,22 @@ 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: 19 % of the run time was spent in domain decomposition, -62: 12 % of the run time was spent in pair search, +62: NOTE: 22 % 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: Core t (s) Wall t (s) (%) -62: Time: 0.002 0.000 378.9 +62: Time: 0.002 0.001 377.9 62: (ns/day) (hour/ns) -62: Performance: 187.039 0.128 -62: Setting the LD random seed to 1588522934 +62: Performance: 142.252 0.169 +62: Setting the LD random seed to 653786622 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 (53 ms) +62: [ OK ] BondedInteractionsTest.NormalBondWorks (121 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]: @@ -129457,22 +129461,18 @@ 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: 14 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 378.3 +62: Time: 0.018 0.004 396.4 62: (ns/day) (hour/ns) -62: Performance: 219.629 0.109 -62: Setting the LD random seed to 1578433726 +62: Performance: 19.486 1.232 +62: Setting the LD random seed to -6332931 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 (35 ms) +62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (100 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]: @@ -129513,22 +129513,25 @@ 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: 17 % of the run time was spent in domain decomposition, -62: 14 % of the run time was spent in pair search, +62: NOTE: 65 % of the run time was spent in domain decomposition, +62: 0 % 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: you might want to increase some nst* mdp options +62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.002 0.000 378.3 +62: Time: 0.176 0.044 399.5 62: (ns/day) (hour/ns) -62: Performance: 189.633 0.127 -62: Setting the LD random seed to 1434381565 +62: Performance: 1.958 12.259 +62: Setting the LD random seed to 1592594425 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 (18 ms) +62: [ OK ] BondedInteractionsTest.NormalAngleWorks (113 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]: @@ -129569,22 +129572,25 @@ 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: 15 % of the run time was spent in domain decomposition, -62: 10 % of the run time was spent in pair search, +62: NOTE: 60 % 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: 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: 0.002 0.001 379.8 +62: Time: 0.412 0.103 399.8 62: (ns/day) (hour/ns) -62: Performance: 152.200 0.158 -62: Setting the LD random seed to -320370771 +62: Performance: 0.839 28.614 +62: Setting the LD random seed to -4328497 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 (42 ms) +62: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (224 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]: @@ -129625,22 +129631,22 @@ 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: 14 % of the run time was spent in domain decomposition, -62: 11 % of the run time was spent in pair search, +62: NOTE: 29 % 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: Core t (s) Wall t (s) (%) -62: Time: 0.003 0.001 383.6 +62: Time: 0.058 0.015 398.9 62: (ns/day) (hour/ns) -62: Performance: 128.872 0.186 -62: Setting the LD random seed to -1097891985 +62: Performance: 5.935 4.044 +62: Setting the LD random seed to -876619270 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 (14 ms) +62: [ OK ] BondedInteractionsTest.NormalDihedralWorks (109 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]: @@ -129681,23 +129687,23 @@ 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: 23 % of the run time was spent in domain decomposition, -62: 14 % of the run time was spent in pair search, +62: NOTE: 16 % 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: 0.002 0.000 382.5 +62: Time: 0.002 0.001 380.3 62: (ns/day) (hour/ns) -62: Performance: 176.387 0.136 -62: Setting the LD random seed to -285212677 +62: Performance: 136.673 0.176 +62: Setting the LD random seed to -582230827 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 (11 ms) -62: [----------] 6 tests from BondedInteractionsTest (177 ms total) +62: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (76 ms) +62: [----------] 6 tests from BondedInteractionsTest (747 ms total) 62: 62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -129731,7 +129737,7 @@ 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 -84140036 +62: Setting the LD random seed to -270714969 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -129751,13 +129757,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 14 % of the run time was spent communicating energies, +62: NOTE: 43 % 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: 0.018 0.005 388.7 +62: Time: 0.096 0.024 397.0 62: (ns/day) (hour/ns) -62: Performance: 91.762 0.262 +62: Performance: 17.844 1.345 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 1 [file ala.top, line 256]: @@ -129788,7 +129794,7 @@ 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 702935023 +62: Setting the LD random seed to -3165190 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -129808,13 +129814,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 20 % 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: 0.017 0.004 388.0 +62: Time: 0.156 0.039 398.4 62: (ns/day) (hour/ns) -62: Performance: 98.416 0.244 +62: Performance: 11.011 2.180 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: 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: Reading energy frame 0 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) @@ -129822,7 +129828,7 @@ 62: 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: 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: Reading energy frame 0 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 (461 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 (1309 ms) 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 62: Generating 1-4 interactions: fudge = 0.5 62: @@ -129854,7 +129860,7 @@ 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 1602206683 +62: Setting the LD random seed to -338822273 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -129874,13 +129880,17 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 7 % of the run time was spent communicating energies, +62: NOTE: 11 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.037 0.009 393.1 +62: Time: 2.168 0.551 393.8 62: (ns/day) (hour/ns) -62: Performance: 46.057 0.521 +62: Performance: 0.785 30.586 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 1 [file ala.top, line 256]: @@ -129913,7 +129923,7 @@ 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 1711271918 +62: Setting the LD random seed to -1276118852 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -129933,21 +129943,21 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 16 % of the run time was spent communicating energies, +62: NOTE: 20 % 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 0.004 386.8 +62: Time: 0.015 0.004 383.1 62: (ns/day) (hour/ns) -62: Performance: 108.276 0.222 +62: Performance: 110.276 0.218 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (152 ms) -62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (613 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 (1064 ms) +62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (2373 ms total) 62: 62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -129972,7 +129982,7 @@ 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 -1090865161 +62: Setting the LD random seed to -33827073 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -129986,13 +129996,14 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 33 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options +62: NOTE: 95 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.007 0.002 376.9 +62: Time: 0.193 0.048 399.0 62: (ns/day) (hour/ns) -62: Performance: 226.975 0.106 +62: Performance: 8.927 2.688 62: Generating 1-4 interactions: fudge = 0.5 62: Pull group 1 'FirstWaterMolecule' has 3 atoms 62: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -130016,7 +130027,7 @@ 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 -282625 +62: Setting the LD random seed to -604516485 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -130030,21 +130041,21 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 33 % of the run time was spent communicating energies, +62: NOTE: 35 % 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 0.002 378.7 +62: Time: 0.009 0.002 374.6 62: (ns/day) (hour/ns) -62: Performance: 219.456 0.109 +62: Performance: 187.358 0.128 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (85 ms) -62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (85 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 (317 ms) +62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (317 ms total) 62: 62: [----------] 8 tests from FreezeWorks/FreezeGroupTest 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -130124,31 +130135,25 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 14.1%. -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: 6.8%. +62: Average load imbalance: 27.1%. +62: The balanceable part of the MD step is 1%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.2%. 62: -62: NOTE: 6.8 % 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: 10 % of the run time was spent in domain decomposition, -62: 4 % of the run time was spent in pair search, +62: NOTE: 47 % of the run time was spent in domain decomposition, +62: 0 % 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: 32 % 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 0.003 385.3 +62: Time: 0.394 0.102 385.0 62: (ns/day) (hour/ns) -62: Performance: 269.957 0.089 +62: Performance: 7.606 3.155 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (60 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (328 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]: @@ -130226,27 +130231,22 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 17.9%. -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: 9.2%. +62: Average load imbalance: 14.4%. +62: The balanceable part of the MD step is 1%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.1%. 62: -62: NOTE: 9.2 % 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: 25 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options +62: NOTE: 49 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.010 0.003 380.3 +62: Time: 0.378 0.095 399.4 62: (ns/day) (hour/ns) -62: Performance: 309.205 0.078 +62: Performance: 8.219 2.920 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (55 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (327 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]: @@ -130324,27 +130324,22 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 16.2%. -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: 8.9%. +62: Average load imbalance: 15.0%. +62: The balanceable part of the MD step is 2%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.3%. 62: -62: NOTE: 8.9 % 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 communicating energies, -62: you might want to increase some nst* mdp options +62: NOTE: 94 % of the run time was spent in domain decomposition, +62: 0 % 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: 0.010 0.003 301.6 +62: Time: 0.172 0.043 398.7 62: (ns/day) (hour/ns) -62: Performance: 223.888 0.107 +62: Performance: 17.999 1.333 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (45 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (260 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. @@ -130419,20 +130414,16 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 28 % of the run time was spent in domain decomposition, -62: 0 % 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: 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: 0.520 0.130 399.7 +62: Time: 0.011 0.003 382.6 62: (ns/day) (hour/ns) -62: Performance: 5.981 4.013 +62: Performance: 262.621 0.091 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (235 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (240 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]: @@ -130503,16 +130494,16 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 73 % 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: 0.031 0.008 391.4 +62: Time: 0.010 0.003 384.1 62: (ns/day) (hour/ns) -62: Performance: 98.920 0.243 +62: Performance: 310.013 0.077 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (62 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (200 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]: @@ -130583,16 +130574,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 32 % 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 0.002 379.5 +62: Time: 0.106 0.027 398.4 62: (ns/day) (hour/ns) -62: Performance: 363.377 0.066 +62: Performance: 29.128 0.824 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (52 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (141 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]: @@ -130663,17 +130651,17 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 41 % of the run time was spent communicating energies, +62: NOTE: 39 % 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: 0.025 0.006 391.4 +62: Time: 0.050 0.024 206.6 62: (ns/day) (hour/ns) -62: Performance: 124.162 0.193 +62: Performance: 32.218 0.745 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (57 ms) -62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (569 ms total) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (172 ms) +62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (1672 ms total) 62: 62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -130715,7 +130703,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -453280649 +62: Setting gen_seed to -555991178 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -130726,20 +130714,30 @@ 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 48%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 1.9%. +62: Average load imbalance: 20.6%. +62: The balanceable part of the MD step is 37%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 7.7%. +62: +62: NOTE: 7.7 % 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: 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: 28 % of the run time was spent communicating energies, +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: 0.007 0.002 380.5 +62: Time: 0.009 0.002 380.9 62: (ns/day) (hour/ns) -62: Performance: 823.661 0.029 +62: Performance: 648.956 0.037 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (38 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (107 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]: @@ -130779,7 +130777,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -81265893 +62: Setting gen_seed to -688954433 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -130790,20 +130788,24 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 1.9%. -62: The balanceable part of the MD step is 53%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 1.0%. +62: Average load imbalance: 11.9%. +62: The balanceable part of the MD step is 5%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.6%. 62: 62: -62: NOTE: 28 % of the run time was spent communicating energies, +62: NOTE: 77 % 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: 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: 0.007 0.002 378.4 +62: Time: 0.039 0.010 393.8 62: (ns/day) (hour/ns) -62: Performance: 816.342 0.029 +62: Performance: 156.490 0.153 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (45 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (128 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]: @@ -130843,7 +130845,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -1158743621 +62: Setting gen_seed to 918515688 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -130854,20 +130856,24 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -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: Average load imbalance: 2.7%. +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: 1.3%. 62: 62: -62: NOTE: 27 % of the run time was spent communicating energies, +62: NOTE: 12 % 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: 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: 0.007 0.002 376.0 +62: Time: 0.008 0.002 376.4 62: (ns/day) (hour/ns) -62: Performance: 835.209 0.029 +62: Performance: 715.161 0.034 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (55 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (94 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]: @@ -130907,7 +130913,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to 2109463806 +62: Setting gen_seed to -19007638 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -130918,28 +130924,32 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 2.4%. -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: 1.3%. +62: Average load imbalance: 2.2%. +62: The balanceable part of the MD step is 53%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 1.2%. 62: 62: -62: NOTE: 27 % of the run time was spent communicating energies, +62: NOTE: 11 % 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: 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: 0.009 0.002 381.1 +62: Time: 0.007 0.002 379.9 62: (ns/day) (hour/ns) -62: Performance: 695.859 0.034 +62: Performance: 834.942 0.029 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (43 ms) -62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (183 ms total) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (41 ms) +62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (372 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 22 tests from 6 test suites ran. (3966 ms total) +62: [==========] 22 tests from 6 test suites ran. (8669 ms total) 62: [ PASSED ] 21 tests. 62: [ SKIPPED ] 1 test, listed below: 62: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 4.00 sec +62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 8.73 sec test 63 Start 63: MdrunSingleRankAlgorithmsTests @@ -130977,7 +130987,7 @@ 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 -12582929 +63: Setting the LD random seed to 1442535391 63: 63: Generated 2145 of the 2145 non-bonded parameter combinations 63: @@ -131004,11 +131014,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 198.1 +63: Time: 0.096 0.048 199.5 63: (ns/day) (hour/ns) -63: Performance: 178.281 0.135 -63: [ OK ] OriresTest.OriresCanRun (372 ms) -63: [----------] 1 test from OriresTest (372 ms total) +63: Performance: 39.577 0.606 +63: [ OK ] OriresTest.OriresCanRun (733 ms) +63: [----------] 1 test from OriresTest (733 ms total) 63: 63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -131041,7 +131051,7 @@ 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 1065244447 +63: Setting the LD random seed to -6512642 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -131060,13 +131070,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.124 0.062 199.6 +63: Time: 0.154 0.077 199.7 63: (ns/day) (hour/ns) -63: Performance: 73.017 0.329 +63: Performance: 58.742 0.409 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 (602 ms) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1472 ms) 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 63: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 63: The supported numbers are > 1. @@ -131111,7 +131121,7 @@ 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 -210012329 +63: Setting the LD random seed to -1073748002 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -131128,18 +131138,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 197.9 +63: Time: 0.047 0.023 198.9 63: (ns/day) (hour/ns) -63: Performance: 505.684 0.047 +63: Performance: 193.834 0.124 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 (215 ms) -63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (817 ms total) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (520 ms) +63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1993 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 4 tests from 2 test suites ran. (1438 ms total) +63: [==========] 4 tests from 2 test suites ran. (3006 ms total) 63: [ PASSED ] 4 tests. -63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 1.47 sec +63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 3.03 sec test 64 Start 64: MdrunNonIntegratorTests @@ -131160,9 +131170,9 @@ 64: 64: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 64: total useful -64: Ewald all geom. 4xM 71.665 71.6648 0.0148 0.0088 -64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (68 ms) -64: [----------] 1 test from NonbondedBenchTest (68 ms total) +64: Ewald all geom. 4xM 55.433 55.4329 0.0191 0.0114 +64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (69 ms) +64: [----------] 1 test from NonbondedBenchTest (69 ms total) 64: 64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -131220,7 +131230,7 @@ 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 (603 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1093 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]: @@ -131279,7 +131289,7 @@ 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 (559 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1312 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]: @@ -131337,7 +131347,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (131 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (335 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]: @@ -131402,7 +131412,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (135 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (332 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]: @@ -131474,7 +131484,7 @@ 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 (24 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (64 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]: @@ -131553,8 +131563,8 @@ 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 (21 ms) -64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1475 ms total) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (48 ms) +64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (3187 ms total) 64: 64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -131600,7 +131610,7 @@ 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 (9 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (29 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]: @@ -131647,7 +131657,7 @@ 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 (7 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (9 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]: @@ -131704,7 +131714,7 @@ 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 (9 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (13 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]: @@ -131760,7 +131770,7 @@ 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 (150 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (161 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]: @@ -131819,7 +131829,7 @@ 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 (129 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (181 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]: @@ -131893,8 +131903,8 @@ 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 (132 ms) -64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (438 ms total) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (182 ms) +64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (577 ms total) 64: 64: [----------] 5 tests from NormalModesWorks/NormalModesTest 64: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -131961,7 +131971,7 @@ 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 (13 ms) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (187 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]: @@ -132035,7 +132045,7 @@ 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 (1648 ms) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (4975 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]: @@ -132100,7 +132110,7 @@ 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 (584 ms) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (1283 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]: @@ -132168,7 +132178,7 @@ 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 (569 ms) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (919 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]: @@ -132235,8 +132245,8 @@ 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 (9 ms) -64: [----------] 5 tests from NormalModesWorks/NormalModesTest (2827 ms total) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (22 ms) +64: [----------] 5 tests from NormalModesWorks/NormalModesTest (7392 ms total) 64: 64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -132289,9 +132299,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 192.6 +64: Time: 0.004 0.002 192.2 64: (ns/day) (hour/ns) -64: Performance: 729.582 0.033 +64: Performance: 718.604 0.033 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -132309,18 +132319,18 @@ 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: 20 % 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 0.001 181.4 +64: Time: 0.001 0.001 194.2 64: (ns/day) (hour/ns) -64: Performance: 1861.769 0.013 +64: Performance: 1910.854 0.013 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (12 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (65 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]: @@ -132371,9 +132381,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.013 0.007 198.8 +64: Time: 0.005 0.003 196.7 64: (ns/day) (hour/ns) -64: Performance: 224.601 0.107 +64: Performance: 585.107 0.041 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -132390,18 +132400,18 @@ 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: 24 % 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: 0.002 0.001 194.5 +64: Time: 0.001 0.001 194.9 64: (ns/day) (hour/ns) -64: Performance: 1874.800 0.013 +64: Performance: 2008.671 0.012 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (16 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (69 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]: @@ -132448,9 +132458,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 193.6 +64: Time: 0.036 0.018 199.1 64: (ns/day) (hour/ns) -64: Performance: 797.488 0.030 +64: Performance: 80.613 0.298 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -132468,18 +132478,18 @@ 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: 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: 0.001 0.001 194.8 +64: Time: 0.002 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 1953.883 0.012 +64: Performance: 1691.077 0.014 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (16 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (58 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]: @@ -132526,9 +132536,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 194.2 +64: Time: 0.021 0.011 198.6 64: (ns/day) (hour/ns) -64: Performance: 771.424 0.031 +64: Performance: 138.736 0.173 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -132546,18 +132556,18 @@ 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: 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 0.001 194.6 +64: Time: 0.002 0.001 194.8 64: (ns/day) (hour/ns) -64: Performance: 2012.608 0.012 +64: Performance: 1806.626 0.013 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (12 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (38 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]: @@ -132617,9 +132627,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 197.8 +64: Time: 0.018 0.009 197.6 64: (ns/day) (hour/ns) -64: Performance: 172.228 0.139 +64: Performance: 165.234 0.145 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -132636,18 +132646,18 @@ 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: 25 % of the run time was spent in pair search, +64: NOTE: 91 % 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 0.001 193.6 +64: Time: 0.020 0.010 199.1 64: (ns/day) (hour/ns) -64: Performance: 1807.156 0.013 +64: Performance: 148.095 0.162 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (602 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (1222 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]: @@ -132707,9 +132717,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.006 198.4 +64: Time: 0.025 0.013 198.8 64: (ns/day) (hour/ns) -64: Performance: 257.496 0.093 +64: Performance: 117.354 0.205 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -132726,18 +132736,18 @@ 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: 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: 0.001 0.001 194.7 +64: Time: 0.002 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 1970.759 0.012 +64: Performance: 1587.373 0.015 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (614 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (683 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]: @@ -132793,9 +132803,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.019 0.009 197.8 +64: Time: 0.018 0.009 197.9 64: (ns/day) (hour/ns) -64: Performance: 155.382 0.154 +64: Performance: 159.275 0.151 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -132813,18 +132823,18 @@ 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: 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: 0.003 0.002 197.1 +64: Time: 0.002 0.001 194.6 64: (ns/day) (hour/ns) -64: Performance: 877.203 0.027 +64: Performance: 1419.492 0.017 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (582 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (925 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]: @@ -132880,9 +132890,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 196.7 +64: Time: 0.011 0.006 197.3 64: (ns/day) (hour/ns) -64: Performance: 297.254 0.081 +64: Performance: 255.998 0.094 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -132900,18 +132910,18 @@ 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: 24 % 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 0.001 195.0 +64: Time: 0.002 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 1984.727 0.012 +64: Performance: 1487.707 0.016 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (572 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (719 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]: @@ -132993,9 +133003,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 195.3 +64: Time: 0.009 0.005 195.6 64: (ns/day) (hour/ns) -64: Performance: 352.618 0.068 +64: Performance: 302.687 0.079 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133012,18 +133022,18 @@ 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: 16 % 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: 0.003 0.001 195.4 +64: Time: 0.003 0.001 194.9 64: (ns/day) (hour/ns) -64: Performance: 1135.384 0.021 +64: Performance: 984.120 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (33 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (53 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]: @@ -133105,9 +133115,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 195.4 +64: Time: 0.010 0.005 195.7 64: (ns/day) (hour/ns) -64: Performance: 327.482 0.073 +64: Performance: 290.279 0.083 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133124,18 +133134,18 @@ 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: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 195.4 +64: Time: 0.005 0.002 196.7 64: (ns/day) (hour/ns) -64: Performance: 1056.343 0.023 +64: Performance: 639.663 0.038 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (35 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (49 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]: @@ -133213,9 +133223,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 196.3 +64: Time: 0.020 0.010 198.1 64: (ns/day) (hour/ns) -64: Performance: 340.741 0.070 +64: Performance: 142.270 0.169 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133237,14 +133247,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 194.3 +64: Time: 0.003 0.002 195.3 64: (ns/day) (hour/ns) -64: Performance: 1035.916 0.023 +64: Performance: 929.200 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (57 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (74 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]: @@ -133322,9 +133332,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 196.9 +64: Time: 0.017 0.008 197.5 64: (ns/day) (hour/ns) -64: Performance: 284.817 0.084 +64: Performance: 173.724 0.138 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133342,19 +133352,19 @@ 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: 16 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 195.0 +64: Time: 0.005 0.003 196.8 64: (ns/day) (hour/ns) -64: Performance: 920.178 0.026 +64: Performance: 587.339 0.041 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (56 ms) -64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2613 ms total) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (66 ms) +64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (4027 ms total) 64: 64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -133422,9 +133432,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 194.5 +64: Time: 0.031 0.016 198.0 64: (ns/day) (hour/ns) -64: Performance: 318.772 0.075 +64: Performance: 93.861 0.256 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133441,18 +133451,18 @@ 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: 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: 0.004 0.002 193.7 +64: Time: 0.004 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 786.593 0.031 +64: Performance: 786.894 0.030 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (41 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (108 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]: @@ -133518,9 +133528,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.9 +64: Time: 0.078 0.039 199.2 64: (ns/day) (hour/ns) -64: Performance: 337.567 0.071 +64: Performance: 37.335 0.643 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133541,14 +133551,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.8 +64: Time: 0.003 0.002 195.6 64: (ns/day) (hour/ns) -64: Performance: 926.963 0.026 +64: Performance: 846.468 0.028 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (39 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (119 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]: @@ -133614,9 +133624,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 193.6 +64: Time: 0.025 0.013 197.8 64: (ns/day) (hour/ns) -64: Performance: 374.914 0.064 +64: Performance: 114.842 0.209 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133637,14 +133647,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.9 +64: Time: 0.004 0.002 195.6 64: (ns/day) (hour/ns) -64: Performance: 842.071 0.029 +64: Performance: 724.350 0.033 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (39 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (119 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]: @@ -133710,9 +133720,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 194.6 +64: Time: 0.046 0.023 198.6 64: (ns/day) (hour/ns) -64: Performance: 396.154 0.061 +64: Performance: 62.756 0.382 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133733,14 +133743,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.8 +64: Time: 0.004 0.002 195.5 64: (ns/day) (hour/ns) -64: Performance: 952.326 0.025 +64: Performance: 769.689 0.031 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (105 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]: @@ -133806,9 +133816,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.8 +64: Time: 0.016 0.008 196.4 64: (ns/day) (hour/ns) -64: Performance: 368.633 0.065 +64: Performance: 176.714 0.136 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133825,18 +133835,18 @@ 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: 0.003 0.002 193.8 +64: Time: 0.004 0.002 194.5 64: (ns/day) (hour/ns) -64: Performance: 826.814 0.029 +64: Performance: 712.867 0.034 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (84 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]: @@ -133902,9 +133912,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 193.0 +64: Time: 0.016 0.008 196.5 64: (ns/day) (hour/ns) -64: Performance: 325.080 0.074 +64: Performance: 182.072 0.132 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -133921,18 +133931,15 @@ 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: 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: 0.003 0.002 195.1 +64: Time: 0.015 0.008 198.2 64: (ns/day) (hour/ns) -64: Performance: 896.608 0.027 +64: Performance: 189.913 0.126 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (34 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (59 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]: @@ -133998,9 +134005,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.8 +64: Time: 0.009 0.005 194.6 64: (ns/day) (hour/ns) -64: Performance: 367.270 0.065 +64: Performance: 301.119 0.080 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134017,18 +134024,18 @@ 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: 0.003 0.002 194.7 +64: Time: 0.004 0.002 195.2 64: (ns/day) (hour/ns) -64: Performance: 932.152 0.026 +64: Performance: 775.893 0.031 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (32 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (47 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]: @@ -134094,9 +134101,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.0 +64: Time: 0.017 0.008 197.0 64: (ns/day) (hour/ns) -64: Performance: 358.758 0.067 +64: Performance: 174.580 0.137 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134117,14 +134124,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 195.0 +64: Time: 0.004 0.002 195.3 64: (ns/day) (hour/ns) -64: Performance: 890.259 0.027 +64: Performance: 749.191 0.032 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (50 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]: @@ -134190,9 +134197,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.6 +64: Time: 0.017 0.009 195.8 64: (ns/day) (hour/ns) -64: Performance: 362.047 0.066 +64: Performance: 166.054 0.145 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134209,18 +134216,18 @@ 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: 0.004 0.002 195.0 +64: Time: 0.004 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 715.433 0.034 +64: Performance: 679.527 0.035 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (33 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (47 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]: @@ -134286,9 +134293,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.5 +64: Time: 0.009 0.005 194.6 64: (ns/day) (hour/ns) -64: Performance: 365.202 0.066 +64: Performance: 308.910 0.078 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134305,18 +134312,18 @@ 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: 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: 0.003 0.002 194.7 +64: Time: 0.004 0.002 195.5 64: (ns/day) (hour/ns) -64: Performance: 907.170 0.026 +64: Performance: 719.275 0.033 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (33 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (48 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]: @@ -134382,9 +134389,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.9 +64: Time: 0.016 0.008 196.2 64: (ns/day) (hour/ns) -64: Performance: 352.941 0.068 +64: Performance: 181.477 0.132 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134405,14 +134412,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 194.7 +64: Time: 0.004 0.002 194.6 64: (ns/day) (hour/ns) -64: Performance: 798.211 0.030 +64: Performance: 665.650 0.036 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (34 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (52 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]: @@ -134478,9 +134485,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.4 +64: Time: 0.012 0.006 197.9 64: (ns/day) (hour/ns) -64: Performance: 301.060 0.080 +64: Performance: 242.868 0.099 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134497,18 +134504,18 @@ 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: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 195.2 +64: Time: 0.004 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 829.710 0.029 +64: Performance: 671.601 0.036 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (33 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (48 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]: @@ -134574,9 +134581,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 197.6 +64: Time: 0.021 0.010 198.7 64: (ns/day) (hour/ns) -64: Performance: 310.264 0.077 +64: Performance: 141.845 0.169 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134593,18 +134600,18 @@ 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: 0.003 0.002 195.0 +64: Time: 0.004 0.002 195.1 64: (ns/day) (hour/ns) -64: Performance: 934.131 0.026 +64: Performance: 653.297 0.037 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (32 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (48 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]: @@ -134670,9 +134677,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.8 +64: Time: 0.011 0.006 198.0 64: (ns/day) (hour/ns) -64: Performance: 296.539 0.081 +64: Performance: 256.970 0.093 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134689,18 +134696,18 @@ 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: 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: 0.003 0.002 194.3 +64: Time: 0.004 0.002 195.2 64: (ns/day) (hour/ns) -64: Performance: 872.482 0.028 +64: Performance: 731.662 0.033 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (33 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (42 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]: @@ -134766,9 +134773,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.005 197.5 +64: Time: 0.027 0.014 199.1 64: (ns/day) (hour/ns) -64: Performance: 272.895 0.088 +64: Performance: 108.570 0.221 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134785,18 +134792,18 @@ 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: 0.003 0.002 193.9 +64: Time: 0.004 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 875.457 0.027 +64: Performance: 696.979 0.034 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (34 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (51 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]: @@ -134862,9 +134869,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.7 +64: Time: 0.017 0.009 198.4 64: (ns/day) (hour/ns) -64: Performance: 289.420 0.083 +64: Performance: 167.704 0.143 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134881,18 +134888,15 @@ 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: 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: 0.004 0.002 194.5 +64: Time: 0.016 0.008 198.3 64: (ns/day) (hour/ns) -64: Performance: 768.729 0.031 +64: Performance: 179.751 0.134 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (42 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (56 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]: @@ -134958,9 +134962,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.013 0.007 198.2 +64: Time: 0.018 0.009 198.1 64: (ns/day) (hour/ns) -64: Performance: 222.316 0.108 +64: Performance: 163.950 0.146 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -134977,18 +134981,15 @@ 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: 67 % 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: 0.010 0.005 197.7 +64: Time: 0.020 0.010 198.7 64: (ns/day) (hour/ns) -64: Performance: 295.656 0.081 +64: Performance: 146.444 0.164 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (42 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (60 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]: @@ -135054,9 +135055,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.016 0.008 198.5 +64: Time: 0.030 0.015 199.1 64: (ns/day) (hour/ns) -64: Performance: 178.036 0.135 +64: Performance: 97.327 0.247 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135077,14 +135078,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.7 +64: Time: 0.004 0.002 195.4 64: (ns/day) (hour/ns) -64: Performance: 836.355 0.029 +64: Performance: 731.141 0.033 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (38 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (55 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]: @@ -135150,9 +135151,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.3 +64: Time: 0.028 0.014 199.1 64: (ns/day) (hour/ns) -64: Performance: 297.097 0.081 +64: Performance: 106.067 0.226 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135173,14 +135174,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 195.1 +64: Time: 0.004 0.002 186.3 64: (ns/day) (hour/ns) -64: Performance: 784.789 0.031 +64: Performance: 698.876 0.034 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (59 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]: @@ -135246,9 +135247,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.005 197.7 +64: Time: 0.019 0.010 198.7 64: (ns/day) (hour/ns) -64: Performance: 274.097 0.088 +64: Performance: 152.569 0.157 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135265,18 +135266,18 @@ 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: 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: 0.004 0.002 194.7 +64: Time: 0.004 0.002 194.2 64: (ns/day) (hour/ns) -64: Performance: 792.257 0.030 +64: Performance: 792.563 0.030 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (51 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]: @@ -135341,10 +135342,13 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 12 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.8 +64: Time: 0.018 0.009 198.5 64: (ns/day) (hour/ns) -64: Performance: 294.695 0.081 +64: Performance: 162.112 0.148 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135361,18 +135365,18 @@ 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: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 195.1 +64: Time: 0.004 0.002 195.3 64: (ns/day) (hour/ns) -64: Performance: 767.771 0.031 +64: Performance: 700.067 0.034 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (32 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (48 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]: @@ -135438,9 +135442,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.0 +64: Time: 0.019 0.009 198.7 64: (ns/day) (hour/ns) -64: Performance: 290.814 0.083 +64: Performance: 157.190 0.153 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135457,18 +135461,18 @@ 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: 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: 0.003 0.002 193.7 +64: Time: 0.004 0.002 195.3 64: (ns/day) (hour/ns) -64: Performance: 823.609 0.029 +64: Performance: 737.884 0.033 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (32 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (52 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]: @@ -135530,9 +135534,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 196.0 +64: Time: 0.025 0.013 197.8 64: (ns/day) (hour/ns) -64: Performance: 306.193 0.078 +64: Performance: 116.069 0.207 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135550,18 +135554,18 @@ 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: 0.003 0.002 194.1 +64: Time: 0.004 0.002 195.1 64: (ns/day) (hour/ns) -64: Performance: 823.829 0.029 +64: Performance: 785.489 0.031 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (50 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (70 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]: @@ -135623,9 +135627,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.018 0.009 197.5 +64: Time: 0.025 0.013 198.0 64: (ns/day) (hour/ns) -64: Performance: 165.425 0.145 +64: Performance: 116.323 0.206 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135647,14 +135651,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 193.9 +64: Time: 0.004 0.002 195.6 64: (ns/day) (hour/ns) -64: Performance: 775.405 0.031 +64: Performance: 715.101 0.034 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (53 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (76 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]: @@ -135716,9 +135720,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 195.6 +64: Time: 0.033 0.017 198.2 64: (ns/day) (hour/ns) -64: Performance: 310.295 0.077 +64: Performance: 88.297 0.272 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135736,18 +135740,18 @@ 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: 0.003 0.002 194.9 +64: Time: 0.004 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 825.485 0.029 +64: Performance: 778.836 0.031 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (49 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (77 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]: @@ -135809,9 +135813,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 194.5 +64: Time: 0.023 0.012 197.5 64: (ns/day) (hour/ns) -64: Performance: 330.539 0.073 +64: Performance: 126.699 0.189 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135829,18 +135833,18 @@ 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: NOTE: 70 % 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: 0.004 0.002 194.7 +64: Time: 0.013 0.006 198.1 64: (ns/day) (hour/ns) -64: Performance: 782.994 0.031 +64: Performance: 231.506 0.104 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (49 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (81 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]: @@ -135902,9 +135906,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 196.2 +64: Time: 0.023 0.012 197.8 64: (ns/day) (hour/ns) -64: Performance: 293.138 0.082 +64: Performance: 127.030 0.189 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -135922,18 +135926,15 @@ 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: 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: 0.003 0.002 194.3 +64: Time: 0.020 0.010 198.7 64: (ns/day) (hour/ns) -64: Performance: 889.616 0.027 +64: Performance: 144.367 0.166 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (49 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (87 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]: @@ -135995,9 +135996,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 195.5 +64: Time: 0.011 0.005 195.3 64: (ns/day) (hour/ns) -64: Performance: 317.950 0.075 +64: Performance: 272.834 0.088 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -136015,18 +136016,18 @@ 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: 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: 0.004 0.002 194.4 +64: Time: 0.005 0.003 195.6 64: (ns/day) (hour/ns) -64: Performance: 777.460 0.031 +64: Performance: 575.058 0.042 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (49 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (81 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]: @@ -136088,9 +136089,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 195.6 +64: Time: 0.033 0.017 198.4 64: (ns/day) (hour/ns) -64: Performance: 334.906 0.072 +64: Performance: 88.698 0.271 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -136108,18 +136109,18 @@ 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: 71 % 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 0.002 195.2 +64: Time: 0.012 0.006 198.1 64: (ns/day) (hour/ns) -64: Performance: 846.933 0.028 +64: Performance: 243.656 0.098 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (49 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (82 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]: @@ -136181,9 +136182,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 195.1 +64: Time: 0.009 0.005 195.6 64: (ns/day) (hour/ns) -64: Performance: 316.659 0.076 +64: Performance: 309.407 0.078 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -136201,18 +136202,18 @@ 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: 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: 0.003 0.002 194.7 +64: Time: 0.005 0.002 195.2 64: (ns/day) (hour/ns) -64: Performance: 885.016 0.027 +64: Performance: 621.592 0.039 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (52 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (67 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]: @@ -136274,9 +136275,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.016 0.008 197.2 +64: Time: 0.012 0.006 196.1 64: (ns/day) (hour/ns) -64: Performance: 178.253 0.135 +64: Performance: 242.257 0.099 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -136294,18 +136295,18 @@ 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: 0.003 0.002 195.0 +64: Time: 0.005 0.002 196.2 64: (ns/day) (hour/ns) -64: Performance: 894.525 0.027 +64: Performance: 609.477 0.039 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (55 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (72 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]: @@ -136367,9 +136368,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 195.7 +64: Time: 0.028 0.014 198.3 64: (ns/day) (hour/ns) -64: Performance: 336.479 0.071 +64: Performance: 105.781 0.227 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -136387,18 +136388,18 @@ 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: 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: 0.003 0.002 195.1 +64: Time: 0.005 0.003 194.8 64: (ns/day) (hour/ns) -64: Performance: 880.714 0.027 +64: Performance: 587.003 0.041 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (48 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (76 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]: @@ -136460,9 +136461,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 195.9 +64: Time: 0.024 0.012 197.7 64: (ns/day) (hour/ns) -64: Performance: 310.733 0.077 +64: Performance: 119.994 0.200 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -136480,19 +136481,16 @@ 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: 0.004 0.002 195.4 +64: Time: 0.012 0.006 198.0 64: (ns/day) (hour/ns) -64: Performance: 758.787 0.032 +64: Performance: 244.032 0.098 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (49 ms) -64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1353 ms total) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (79 ms) +64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2276 ms total) 64: 64: [----------] 2 tests from Angles1/SimpleMdrunTest 64: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -136550,12 +136548,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.003 196.0 +64: Time: 0.012 0.006 196.8 64: (ns/day) (hour/ns) -64: Performance: 1282.566 0.019 +64: Performance: 745.053 0.032 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 (11 ms) +64: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (32 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]: @@ -136611,18 +136609,18 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 197.6 +64: Time: 0.026 0.013 199.1 64: (ns/day) (hour/ns) -64: Performance: 1212.318 0.020 +64: Performance: 334.131 0.072 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 (11 ms) -64: [----------] 2 tests from Angles1/SimpleMdrunTest (23 ms total) +64: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (37 ms) +64: [----------] 2 tests from Angles1/SimpleMdrunTest (70 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 65 tests from 7 test suites ran. (9436 ms total) +64: [==========] 65 tests from 7 test suites ran. (18469 ms total) 64: [ PASSED ] 65 tests. -64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 9.47 sec +64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 18.53 sec test 65 Start 65: MdrunTpiTests @@ -136662,7 +136660,7 @@ 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 (618 ms) +65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (752 ms) 65: [ RUN ] Simple/TpiTest.ReproducesOutput/1 65: Ignoring obsolete mdp entry 'ns_type' 65: Generating 1-4 interactions: fudge = 0.5 @@ -136693,13 +136691,13 @@ 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 (554 ms) -65: [----------] 2 tests from Simple/TpiTest (1173 ms total) +65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (600 ms) +65: [----------] 2 tests from Simple/TpiTest (1353 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 1 test suite ran. (1285 ms total) +65: [==========] 2 tests from 1 test suite ran. (1503 ms total) 65: [ PASSED ] 2 tests. -65/81 Test #65: MdrunTpiTests .................................. Passed 1.31 sec +65/81 Test #65: MdrunTpiTests .................................. Passed 1.55 sec test 66 Start 66: MdrunMpiTests @@ -136745,11 +136743,18 @@ 66: starting mdrun 'spc2' 66: 0 steps, 0.0 ps. 66: +66: NOTE: 55 % of the run time was spent in domain decomposition, +66: 0 % 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: 24 % 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: 0.016 0.004 387.0 +66: Time: 0.160 0.040 398.2 66: (ns/day) (hour/ns) -66: Performance: 20.296 1.183 -66: Setting the LD random seed to 1073471483 +66: Performance: 2.151 11.158 +66: Setting the LD random seed to -5984323 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -136758,8 +136763,8 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (49 ms) -66: [----------] 1 test from DomainDecompositionSpecialCasesTest (49 ms total) +66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (212 ms) +66: [----------] 1 test from DomainDecompositionSpecialCasesTest (212 ms total) 66: 66: [----------] 4 tests from MimicTest 66: [ RUN ] MimicTest.OneQuantumMol @@ -136800,16 +136805,16 @@ 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: 22 % of the run time was spent in domain decomposition, -66: 11 % of the run time was spent in pair search, +66: NOTE: 98 % of the run time was spent in domain decomposition, +66: 0 % 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 0.000 378.6 +66: Time: 0.146 0.036 399.5 66: (ns/day) (hour/ns) -66: Performance: 188.205 0.128 +66: Performance: 2.368 10.136 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 -539054627 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -872450305 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -136818,7 +136823,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.OneQuantumMol (20 ms) +66: [ OK ] MimicTest.OneQuantumMol (268 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]: @@ -136857,16 +136862,16 @@ 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: 30 % of the run time was spent in domain decomposition, -66: 10 % of the run time was spent in pair search, +66: NOTE: 79 % of the run time was spent in domain decomposition, +66: 0 % 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 0.001 380.9 +66: Time: 0.121 0.030 399.5 66: (ns/day) (hour/ns) -66: Performance: 127.422 0.188 +66: Performance: 2.844 8.438 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 -1343544334 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -36765734 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -136875,7 +136880,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.AllQuantumMol (29 ms) +66: [ OK ] MimicTest.AllQuantumMol (152 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]: @@ -136914,16 +136919,19 @@ 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: 18 % of the run time was spent in domain decomposition, +66: NOTE: 20 % 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: 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 0.001 379.3 +66: Time: 0.002 0.001 375.8 66: (ns/day) (hour/ns) -66: Performance: 132.234 0.181 +66: Performance: 138.501 0.173 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 -578293827 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -570971283 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -136932,7 +136940,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.TwoQuantumMol (35 ms) +66: [ OK ] MimicTest.TwoQuantumMol (107 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]: @@ -136972,11 +136980,11 @@ 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.066 0.017 398.7 +66: Time: 0.025 0.006 397.5 66: (ns/day) (hour/ns) -66: Performance: 5.186 4.628 +66: Performance: 13.499 1.778 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 2144305151 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1006411775 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: @@ -136993,8 +137001,8 @@ 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 (255 ms) -66: [----------] 4 tests from MimicTest (340 ms total) +66: [ OK ] MimicTest.BondCuts (227 ms) +66: [----------] 4 tests from MimicTest (755 ms total) 66: 66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -137052,7 +137060,7 @@ 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 (715 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (2568 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]: @@ -137111,7 +137119,7 @@ 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 (684 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (781 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]: @@ -137169,7 +137177,7 @@ 66: turning H bonds into constraints... 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (185 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (515 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]: @@ -137234,7 +137242,7 @@ 66: turning H bonds into constraints... 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (135 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (189 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]: @@ -137306,7 +137314,7 @@ 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 (39 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (158 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]: @@ -137385,8 +137393,8 @@ 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 (52 ms) -66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1812 ms total) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (354 ms) +66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (4568 ms total) 66: 66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -137432,7 +137440,7 @@ 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 (121 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (149 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]: @@ -137479,7 +137487,7 @@ 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 (45 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (148 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]: @@ -137562,7 +137570,7 @@ 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 (205 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (413 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]: @@ -137621,7 +137629,7 @@ 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 (164 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (320 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]: @@ -137657,13 +137665,13 @@ 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 (138 ms) -66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (683 ms total) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (152 ms) +66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1188 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 17 tests from 4 test suites ran. (3400 ms total) +66: [==========] 17 tests from 4 test suites ran. (7315 ms total) 66: [ PASSED ] 17 tests. -66/81 Test #66: MdrunMpiTests .................................. Passed 3.43 sec +66/81 Test #66: MdrunMpiTests .................................. Passed 7.38 sec test 67 Start 67: MdrunMultiSimTests @@ -137680,12 +137688,12 @@ 67: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 2 tests from 1 test suite ran. (125 ms total) +67: [==========] 2 tests from 1 test suite ran. (155 ms total) 67: [ PASSED ] 2 tests. 67: 67: YOU HAVE 4 DISABLED TESTS 67: -67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.16 sec +67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.21 sec test 68 Start 68: MdrunMultiSimReplexTests @@ -137700,12 +137708,12 @@ 68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 1 test from 1 test suite ran. (127 ms total) +68: [==========] 1 test from 1 test suite ran. (159 ms total) 68: [ PASSED ] 1 test. 68: 68: YOU HAVE 4 DISABLED TESTS 68: -68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.15 sec +68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.21 sec test 69 Start 69: MdrunMultiSimReplexEquivalenceTests @@ -137718,7 +137726,7 @@ 69: 69: YOU HAVE 10 DISABLED TESTS 69: -69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 0.03 sec +69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 0.05 sec test 70 Start 70: MdrunMpi1RankPmeTests @@ -137763,7 +137771,7 @@ 70: 70: 70: There were 3 notes -70: Setting the LD random seed to -93323995 +70: Setting the LD random seed to -12583186 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -137786,7 +137794,7 @@ 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 -721436800 +70: Setting the LD random seed to -270553153 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -137829,12 +137837,16 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 31 % of the run time was spent in domain decomposition, +70: 0 % 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: 0.046 0.023 198.9 +70: Time: 0.258 0.129 199.8 70: (ns/day) (hour/ns) -70: Performance: 77.633 0.309 +70: Performance: 14.078 1.705 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 (200 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 (579 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 70: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 70: log). @@ -137854,11 +137866,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.020 199.2 +70: Time: 0.142 0.071 199.6 70: (ns/day) (hour/ns) -70: Performance: 89.093 0.269 +70: Performance: 25.556 0.939 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 (31 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 (98 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: @@ -137903,11 +137915,11 @@ 70: 0 steps, 0.0 ps. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 192.8 +70: Time: 0.024 0.012 197.9 70: (ns/day) (hour/ns) -70: Performance: 17.112 1.402 +70: Performance: 7.016 3.421 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 (563 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 (1427 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: @@ -138013,11 +138025,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.023 199.2 +70: Time: 0.221 0.111 199.8 70: (ns/day) (hour/ns) -70: Performance: 79.699 0.301 +70: Performance: 16.389 1.464 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 (38 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 (173 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: @@ -138036,10 +138048,10 @@ 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 (834 ms total) +70: [----------] 19 tests from ReproducesEnergies/PmeTest (2281 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 19 tests from 1 test suite ran. (929 ms total) +70: [==========] 19 tests from 1 test suite ran. (2467 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 @@ -138057,7 +138069,7 @@ 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 0.96 sec +70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 2.53 sec test 71 Start 71: MdrunMpi2RankPmeTests @@ -138102,7 +138114,7 @@ 71: 71: 71: There were 3 notes -71: Setting the LD random seed to -609356862 +71: Setting the LD random seed to -372995 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -138125,7 +138137,7 @@ 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 -37795894 +71: Setting the LD random seed to 2125954941 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -138171,17 +138183,20 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 11.0%. -71: The balanceable part of the MD step is 5%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.5%. +71: Average load imbalance: 0.7%. +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: 0.1%. +71: 71: +71: NOTE: 13 % 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: 0.154 0.039 397.9 +71: Time: 2.270 0.568 399.9 71: (ns/day) (hour/ns) -71: Performance: 46.846 0.512 +71: Performance: 3.196 7.510 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 (242 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 (1082 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 71: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 71: log). @@ -138203,20 +138218,17 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 9.9%. -71: The balanceable part of the MD step is 3%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.3%. -71: +71: Average load imbalance: 7.9%. +71: The balanceable part of the MD step is 6%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.4%. 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: 0.225 0.056 399.1 +71: Time: 2.256 0.564 399.9 71: (ns/day) (hour/ns) -71: Performance: 32.226 0.745 +71: Performance: 3.216 7.463 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 (129 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 (815 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: @@ -138264,11 +138276,11 @@ 71: 0 steps, 0.0 ps. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.005 386.8 +71: Time: 0.013 0.003 379.8 71: (ns/day) (hour/ns) -71: Performance: 16.289 1.473 +71: Performance: 24.922 0.963 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 (535 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 (1251 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: @@ -138308,11 +138320,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.577 0.397 397.1 +71: Time: 1.069 0.267 399.8 71: (ns/day) (hour/ns) -71: Performance: 4.570 5.251 +71: Performance: 6.784 3.538 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 (606 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 (507 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 71: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 71: log). @@ -138332,11 +138344,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.109 0.027 398.3 +71: Time: 0.714 0.179 399.8 71: (ns/day) (hour/ns) -71: Performance: 66.300 0.362 +71: Performance: 10.154 2.364 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 (61 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 (300 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: @@ -138381,11 +138393,11 @@ 71: 0 steps, 0.0 ps. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.005 391.2 +71: Time: 0.064 0.016 396.4 71: (ns/day) (hour/ns) -71: Performance: 16.276 1.475 +71: Performance: 5.370 4.470 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 (469 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 (1122 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: @@ -138424,18 +138436,19 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 5.9%. -71: The balanceable part of the MD step is 6%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.4%. +71: DLB was turned on during the run due to measured imbalance. +71: Average load imbalance: 24.2%. +71: The balanceable part of the MD step is 12%, 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: 71: Core t (s) Wall t (s) (%) -71: Time: 0.113 0.029 396.0 +71: Time: 0.436 0.109 399.6 71: (ns/day) (hour/ns) -71: Performance: 63.401 0.379 +71: Performance: 16.623 1.444 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 (51 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 (329 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: @@ -138456,10 +138469,10 @@ 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 (2097 ms total) +71: [----------] 19 tests from ReproducesEnergies/PmeTest (5411 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 19 tests from 1 test suite ran. (2195 ms total) +71: [==========] 19 tests from 1 test suite ran. (5581 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 @@ -138474,7 +138487,7 @@ 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 2.22 sec +71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 5.62 sec test 72 Start 72: MdrunMpiCoordinationBasicTestsOneRank @@ -138531,9 +138544,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.003 98.0 +72: Time: 0.008 0.009 99.1 72: (ns/day) (hour/ns) -72: Performance: 449.580 0.053 +72: Performance: 172.021 0.140 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 @@ -138580,9 +138593,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 96.5 +72: Time: 0.002 0.002 96.1 72: (ns/day) (hour/ns) -72: Performance: 815.973 0.029 +72: Performance: 846.701 0.028 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 @@ -138644,9 +138657,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 96.3 +72: Time: 0.002 0.002 95.1 72: (ns/day) (hour/ns) -72: Performance: 987.116 0.024 +72: Performance: 847.749 0.028 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 @@ -138704,9 +138717,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 96.1 +72: Time: 0.010 0.010 98.7 72: (ns/day) (hour/ns) -72: Performance: 869.895 0.028 +72: Performance: 140.557 0.171 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: @@ -138764,9 +138777,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 95.7 +72: Time: 0.002 0.002 96.0 72: (ns/day) (hour/ns) -72: Performance: 935.265 0.026 +72: Performance: 786.291 0.031 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: @@ -138824,18 +138837,18 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 96.0 +72: Time: 0.002 0.002 95.8 72: (ns/day) (hour/ns) -72: Performance: 914.985 0.026 +72: Performance: 707.301 0.034 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 (48 ms) -72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (48 ms total) +72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (150 ms) +72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (150 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 1 test from 1 test suite ran. (176 ms total) +72: [==========] 1 test from 1 test suite ran. (322 ms total) 72: [ PASSED ] 1 test. -72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.20 sec +72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.37 sec test 73 Start 73: MdrunMpiCoordinationBasicTestsTwoRanks @@ -138897,18 +138910,18 @@ 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 60%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 1.3%. +73: Average load imbalance: 0.2%. +73: The balanceable part of the MD step is 64%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.2%. 73: 73: -73: NOTE: 38 % of the run time was spent communicating energies, +73: NOTE: 41 % 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: 0.012 0.006 196.8 +73: Time: 0.018 0.009 197.6 73: (ns/day) (hour/ns) -73: Performance: 246.893 0.097 +73: Performance: 160.484 0.150 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 @@ -138960,18 +138973,18 @@ 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 59%, 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: 0.8%. +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: 0.5%. 73: 73: -73: NOTE: 29 % 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: 0.004 0.002 192.8 +73: Time: 0.005 0.002 192.0 73: (ns/day) (hour/ns) -73: Performance: 639.995 0.038 +73: Performance: 595.140 0.040 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 @@ -139038,18 +139051,18 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.4%. -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: 0.7%. +73: Average load imbalance: 2.7%. +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: 1.6%. 73: 73: -73: NOTE: 28 % 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: 0.004 0.002 192.3 73: (ns/day) (hour/ns) -73: Performance: 746.377 0.032 +73: Performance: 630.756 0.038 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 @@ -139112,18 +139125,18 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.8%. -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: 1.0%. +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: 73: -73: NOTE: 33 % 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: 0.004 0.002 192.4 +73: Time: 0.005 0.002 192.1 73: (ns/day) (hour/ns) -73: Performance: 676.840 0.035 +73: Performance: 620.308 0.039 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: @@ -139185,20 +139198,19 @@ 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 56%, 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: 1.8%. +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: 1.1%. 73: 73: -73: NOTE: 33 % of the run time was spent communicating energies, +73: NOTE: 30 % 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: 0.004 0.002 192.1 +73: Time: 0.004 0.002 190.6 73: (ns/day) (hour/ns) -73: Performance: 651.604 0.037 +73: Performance: 635.244 0.038 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: @@ -139261,27 +139273,27 @@ 73: 73: Dynamic load balancing report: 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 58%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 1.3%. +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: 30 % of the run time was spent communicating energies, +73: NOTE: 31 % 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: 0.004 0.002 192.2 +73: Time: 0.005 0.002 191.6 73: (ns/day) (hour/ns) -73: Performance: 634.100 0.038 +73: Performance: 608.484 0.039 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 (158 ms) -73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (158 ms total) +73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (385 ms) +73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (385 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (280 ms total) +73: [==========] 1 test from 1 test suite ran. (564 ms total) 73: [ PASSED ] 1 test. -73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.31 sec +73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.62 sec test 74 Start 74: MdrunMpiCoordinationCouplingTestsOneRank @@ -139338,9 +139350,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.005 98.6 +74: Time: 0.005 0.005 98.3 74: (ns/day) (hour/ns) -74: Performance: 284.252 0.084 +74: Performance: 314.268 0.076 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 @@ -139387,9 +139399,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.002 0.002 96.8 74: (ns/day) (hour/ns) -74: Performance: 816.405 0.029 +74: Performance: 744.753 0.032 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 @@ -139446,9 +139458,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.002 0.002 95.1 74: (ns/day) (hour/ns) -74: Performance: 810.711 0.030 +74: Performance: 914.849 0.026 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 @@ -139506,9 +139518,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.006 98.9 +74: Time: 0.006 0.006 98.5 74: (ns/day) (hour/ns) -74: Performance: 251.002 0.096 +74: Performance: 250.890 0.096 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: @@ -139566,9 +139578,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 699.829 0.034 +74: Performance: 791.240 0.030 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: @@ -139626,12 +139638,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 1014.256 0.024 +74: Performance: 725.117 0.033 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 (103 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (134 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]: @@ -139689,9 +139701,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.003 0.003 97.1 74: (ns/day) (hour/ns) -74: Performance: 738.857 0.032 +74: Performance: 546.491 0.044 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 @@ -139748,9 +139760,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 598.000 0.040 +74: Performance: 799.973 0.030 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 @@ -139809,9 +139821,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.3 +74: Time: 0.002 0.002 96.3 74: (ns/day) (hour/ns) -74: Performance: 1056.162 0.023 +74: Performance: 767.771 0.031 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 @@ -139871,9 +139883,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.5 +74: Time: 0.003 0.003 96.8 74: (ns/day) (hour/ns) -74: Performance: 958.251 0.025 +74: Performance: 494.986 0.048 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: @@ -139933,9 +139945,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 95.5 74: (ns/day) (hour/ns) -74: Performance: 936.260 0.026 +74: Performance: 853.741 0.028 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: @@ -139995,12 +140007,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 92.8 74: (ns/day) (hour/ns) -74: Performance: 695.641 0.035 +74: Performance: 651.846 0.037 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 (52 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (63 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]: @@ -140048,9 +140060,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 96.3 74: (ns/day) (hour/ns) -74: Performance: 611.655 0.039 +74: Performance: 625.251 0.038 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 @@ -140097,9 +140109,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.003 96.6 74: (ns/day) (hour/ns) -74: Performance: 885.779 0.027 +74: Performance: 567.692 0.042 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 @@ -140148,9 +140160,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 889.360 0.027 +74: Performance: 773.070 0.031 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 @@ -140200,9 +140212,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 841.381 0.029 +74: Performance: 902.916 0.027 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: @@ -140252,9 +140264,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 936.118 0.026 +74: Performance: 700.625 0.034 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: @@ -140304,12 +140316,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.7 +74: Time: 0.002 0.002 95.3 74: (ns/day) (hour/ns) -74: Performance: 891.677 0.027 +74: Performance: 831.614 0.029 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 (49 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (62 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]: @@ -140353,9 +140365,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.003 0.003 97.4 74: (ns/day) (hour/ns) -74: Performance: 761.413 0.032 +74: Performance: 541.258 0.044 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 @@ -140398,9 +140410,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 749.282 0.032 +74: Performance: 870.878 0.028 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 @@ -140453,9 +140465,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.7 +74: Time: 0.002 0.002 95.5 74: (ns/day) (hour/ns) -74: Performance: 929.060 0.026 +74: Performance: 834.430 0.029 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 @@ -140511,7 +140523,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 912.545 0.026 +74: Performance: 907.705 0.026 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: @@ -140565,9 +140577,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 96.4 74: (ns/day) (hour/ns) -74: Performance: 824.049 0.029 +74: Performance: 710.892 0.034 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: @@ -140621,12 +140633,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 764.152 0.031 +74: Performance: 839.089 0.029 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 (50 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (60 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]: @@ -140680,9 +140692,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.003 0.003 97.3 74: (ns/day) (hour/ns) -74: Performance: 599.454 0.040 +74: Performance: 519.180 0.046 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 @@ -140735,9 +140747,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 750.834 0.032 +74: Performance: 846.003 0.028 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 @@ -140792,9 +140804,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 95.0 74: (ns/day) (hour/ns) -74: Performance: 852.795 0.028 +74: Performance: 926.963 0.026 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 @@ -140850,9 +140862,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 821.194 0.029 +74: Performance: 700.067 0.034 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: @@ -140908,9 +140920,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 751.750 0.032 +74: Performance: 855.638 0.028 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: @@ -140966,12 +140978,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.3 +74: Time: 0.002 0.002 95.4 74: (ns/day) (hour/ns) -74: Performance: 833.639 0.029 +74: Performance: 763.868 0.031 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 (55 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (62 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]: @@ -141015,9 +141027,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.002 0.003 86.9 74: (ns/day) (hour/ns) -74: Performance: 633.936 0.038 +74: Performance: 552.371 0.043 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 @@ -141060,9 +141072,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.002 0.002 96.7 74: (ns/day) (hour/ns) -74: Performance: 716.015 0.034 +74: Performance: 662.145 0.036 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 @@ -141107,9 +141119,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 796.457 0.030 +74: Performance: 825.928 0.029 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 @@ -141155,9 +141167,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 770.652 0.031 +74: Performance: 875.582 0.027 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: @@ -141203,9 +141215,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.6 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 763.489 0.031 +74: Performance: 871.988 0.028 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: @@ -141251,12 +141263,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 840.005 0.029 +74: Performance: 895.956 0.027 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 (58 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (60 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]: @@ -141300,9 +141312,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.7 +74: Time: 0.002 0.002 96.6 74: (ns/day) (hour/ns) -74: Performance: 516.958 0.046 +74: Performance: 606.477 0.040 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 @@ -141345,9 +141357,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 820.537 0.029 +74: Performance: 795.326 0.030 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 @@ -141392,9 +141404,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.2 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 876.703 0.027 +74: Performance: 901.858 0.027 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 @@ -141440,9 +141452,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 842.186 0.028 +74: Performance: 753.958 0.032 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: @@ -141490,7 +141502,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 790.834 0.030 +74: Performance: 855.044 0.028 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: @@ -141536,12 +141548,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 812.529 0.030 +74: Performance: 788.506 0.030 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 (57 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (58 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]: @@ -141589,9 +141601,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 692.124 0.035 +74: Performance: 692.746 0.035 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 @@ -141638,9 +141650,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.002 0.002 89.6 74: (ns/day) (hour/ns) -74: Performance: 1011.758 0.024 +74: Performance: 876.080 0.027 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 @@ -141697,9 +141709,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.002 95.2 74: (ns/day) (hour/ns) -74: Performance: 1127.488 0.021 +74: Performance: 963.798 0.025 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 @@ -141757,9 +141769,9 @@ 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 93.1 74: (ns/day) (hour/ns) -74: Performance: 1079.102 0.022 +74: Performance: 831.838 0.029 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: @@ -141817,9 +141829,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 1054.535 0.023 +74: Performance: 769.305 0.031 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: @@ -141877,12 +141889,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 916.482 0.026 +74: Performance: 804.150 0.030 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 (47 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (57 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]: @@ -141940,9 +141952,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.3 +74: Time: 0.003 0.003 96.7 74: (ns/day) (hour/ns) -74: Performance: 726.143 0.033 +74: Performance: 565.451 0.042 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 @@ -141999,9 +142011,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.002 0.002 96.6 74: (ns/day) (hour/ns) -74: Performance: 1046.830 0.023 +74: Performance: 723.074 0.033 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 @@ -142060,9 +142072,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 981.299 0.024 +74: Performance: 915.121 0.026 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 @@ -142122,9 +142134,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 1020.811 0.024 +74: Performance: 777.460 0.031 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: @@ -142184,9 +142196,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 92.4 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 826.038 0.029 +74: Performance: 878.829 0.027 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: @@ -142246,12 +142258,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 1017.439 0.024 +74: Performance: 774.430 0.031 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 (57 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]: @@ -142299,9 +142311,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.002 0.002 96.7 74: (ns/day) (hour/ns) -74: Performance: 795.634 0.030 +74: Performance: 626.140 0.038 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 @@ -142348,9 +142360,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 96.0 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 952.326 0.025 +74: Performance: 860.899 0.028 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 @@ -142399,9 +142411,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.002 0.002 95.1 74: (ns/day) (hour/ns) -74: Performance: 1135.175 0.021 +74: Performance: 896.347 0.027 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 @@ -142451,9 +142463,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.002 0.002 81.9 74: (ns/day) (hour/ns) -74: Performance: 1009.602 0.024 +74: Performance: 696.034 0.034 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: @@ -142503,9 +142515,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 995.089 0.024 +74: Performance: 762.733 0.031 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: @@ -142555,12 +142567,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 1036.265 0.023 +74: Performance: 840.463 0.029 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 (46 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (58 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]: @@ -142608,9 +142620,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.7 +74: Time: 0.003 0.003 97.4 74: (ns/day) (hour/ns) -74: Performance: 746.286 0.032 +74: Performance: 538.043 0.045 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 @@ -142657,9 +142669,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.7 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 945.892 0.025 +74: Performance: 772.488 0.031 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 @@ -142708,9 +142720,9 @@ 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 96.2 74: (ns/day) (hour/ns) -74: Performance: 1086.716 0.022 +74: Performance: 802.370 0.030 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 @@ -142760,9 +142772,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 96.0 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 942.996 0.025 +74: Performance: 868.546 0.028 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: @@ -142812,9 +142824,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 92.3 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 967.278 0.025 +74: Performance: 850.323 0.028 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: @@ -142864,12 +142876,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 96.2 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 972.623 0.025 +74: Performance: 799.454 0.030 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 (45 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (57 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]: @@ -142913,9 +142925,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.002 0.002 97.6 74: (ns/day) (hour/ns) -74: Performance: 804.675 0.030 +74: Performance: 672.040 0.036 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 @@ -142958,9 +142970,9 @@ 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 96.6 74: (ns/day) (hour/ns) -74: Performance: 1014.090 0.024 +74: Performance: 916.073 0.026 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 @@ -143013,9 +143025,9 @@ 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 96.4 74: (ns/day) (hour/ns) -74: Performance: 1079.859 0.022 +74: Performance: 1034.698 0.023 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 @@ -143069,9 +143081,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 96.9 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 971.090 0.025 +74: Performance: 1037.836 0.023 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: @@ -143125,9 +143137,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.002 0.002 96.7 74: (ns/day) (hour/ns) -74: Performance: 931.025 0.026 +74: Performance: 941.555 0.025 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: @@ -143181,12 +143193,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.002 0.002 96.5 74: (ns/day) (hour/ns) -74: Performance: 1064.741 0.023 +74: Performance: 829.374 0.029 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 (44 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (56 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]: @@ -143240,9 +143252,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 66.7 +74: Time: 0.002 0.002 97.2 74: (ns/day) (hour/ns) -74: Performance: 541.638 0.044 +74: Performance: 654.408 0.037 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 @@ -143295,9 +143307,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.0 +74: Time: 0.002 0.002 96.6 74: (ns/day) (hour/ns) -74: Performance: 506.420 0.047 +74: Performance: 772.682 0.031 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 @@ -143352,9 +143364,9 @@ 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 97.4 74: (ns/day) (hour/ns) -74: Performance: 1026.423 0.023 +74: Performance: 645.494 0.037 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 @@ -143410,9 +143422,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 96.5 +74: Time: 0.002 0.002 96.8 74: (ns/day) (hour/ns) -74: Performance: 976.322 0.025 +74: Performance: 793.993 0.030 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: @@ -143468,9 +143480,9 @@ 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 96.9 74: (ns/day) (hour/ns) -74: Performance: 981.142 0.024 +74: Performance: 781.107 0.031 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: @@ -143526,12 +143538,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.002 0.002 96.8 74: (ns/day) (hour/ns) -74: Performance: 775.503 0.031 +74: Performance: 697.057 0.034 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 (50 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (60 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]: @@ -143575,9 +143587,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.3 +74: Time: 0.002 0.002 97.0 74: (ns/day) (hour/ns) -74: Performance: 755.808 0.032 +74: Performance: 668.177 0.036 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 @@ -143622,7 +143634,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 96.8 74: (ns/day) (hour/ns) -74: Performance: 933.423 0.026 +74: Performance: 705.438 0.034 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 @@ -143667,9 +143679,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 1001.234 0.024 +74: Performance: 870.878 0.028 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 @@ -143715,9 +143727,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.002 0.002 96.5 74: (ns/day) (hour/ns) -74: Performance: 1016.264 0.024 +74: Performance: 838.062 0.029 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: @@ -143763,9 +143775,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 96.7 +74: Time: 0.002 0.002 96.4 74: (ns/day) (hour/ns) -74: Performance: 966.823 0.025 +74: Performance: 890.774 0.027 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: @@ -143811,12 +143823,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 850.323 0.028 +74: Performance: 839.204 0.029 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 (47 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (61 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]: @@ -143864,9 +143876,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.5 +74: Time: 0.003 0.003 98.6 74: (ns/day) (hour/ns) -74: Performance: 630.627 0.038 +74: Performance: 556.613 0.043 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 @@ -143913,9 +143925,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.1 +74: Time: 0.002 0.002 98.3 74: (ns/day) (hour/ns) -74: Performance: 754.235 0.032 +74: Performance: 660.512 0.036 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 @@ -143974,7 +143986,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 97.9 74: (ns/day) (hour/ns) -74: Performance: 907.839 0.026 +74: Performance: 714.272 0.034 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 @@ -144032,9 +144044,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.0 +74: Time: 0.002 0.002 98.5 74: (ns/day) (hour/ns) -74: Performance: 795.121 0.030 +74: Performance: 647.121 0.037 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: @@ -144092,9 +144104,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.2 +74: Time: 0.002 0.002 97.9 74: (ns/day) (hour/ns) -74: Performance: 785.489 0.031 +74: Performance: 671.381 0.036 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: @@ -144152,12 +144164,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.2 +74: Time: 0.002 0.002 98.4 74: (ns/day) (hour/ns) -74: Performance: 816.297 0.029 +74: Performance: 670.504 0.036 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 (48 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (71 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]: @@ -144215,9 +144227,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.5 +74: Time: 0.004 0.004 98.7 74: (ns/day) (hour/ns) -74: Performance: 571.325 0.042 +74: Performance: 383.455 0.063 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 @@ -144274,9 +144286,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.0 +74: Time: 0.002 0.002 98.2 74: (ns/day) (hour/ns) -74: Performance: 752.669 0.032 +74: Performance: 615.505 0.039 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 @@ -144335,9 +144347,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.002 0.002 98.2 74: (ns/day) (hour/ns) -74: Performance: 767.102 0.031 +74: Performance: 651.226 0.037 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 @@ -144397,9 +144409,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.004 0.004 98.3 74: (ns/day) (hour/ns) -74: Performance: 786.693 0.031 +74: Performance: 374.390 0.064 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: @@ -144459,9 +144471,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.1 +74: Time: 0.002 0.002 98.2 74: (ns/day) (hour/ns) -74: Performance: 730.015 0.033 +74: Performance: 644.279 0.037 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: @@ -144521,12 +144533,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.002 0.002 98.3 74: (ns/day) (hour/ns) -74: Performance: 706.571 0.034 +74: Performance: 611.231 0.039 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 (48 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (77 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]: @@ -144570,9 +144582,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.1 +74: Time: 0.004 0.004 97.9 74: (ns/day) (hour/ns) -74: Performance: 550.004 0.044 +74: Performance: 377.487 0.064 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 @@ -144615,9 +144627,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.7 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 632.440 0.038 +74: Performance: 660.158 0.036 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 @@ -144670,9 +144682,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.002 0.003 97.2 74: (ns/day) (hour/ns) -74: Performance: 729.151 0.033 +74: Performance: 576.943 0.042 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 @@ -144726,9 +144738,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.004 0.004 97.9 74: (ns/day) (hour/ns) -74: Performance: 674.690 0.036 +74: Performance: 406.184 0.059 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: @@ -144782,9 +144794,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.003 0.003 98.0 74: (ns/day) (hour/ns) -74: Performance: 630.433 0.038 +74: Performance: 456.002 0.053 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: @@ -144838,12 +144850,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.5 +74: Time: 0.003 0.003 97.9 74: (ns/day) (hour/ns) -74: Performance: 528.353 0.045 +74: Performance: 504.140 0.048 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 (58 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (73 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]: @@ -144897,9 +144909,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.4 +74: Time: 0.004 0.004 98.1 74: (ns/day) (hour/ns) -74: Performance: 534.078 0.045 +74: Performance: 381.697 0.063 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 @@ -144952,9 +144964,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.3 +74: Time: 0.004 0.004 97.9 74: (ns/day) (hour/ns) -74: Performance: 665.650 0.036 +74: Performance: 389.467 0.062 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 @@ -145009,9 +145021,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.002 0.002 97.3 74: (ns/day) (hour/ns) -74: Performance: 625.314 0.038 +74: Performance: 712.290 0.034 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 @@ -145067,9 +145079,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.003 0.003 98.0 74: (ns/day) (hour/ns) -74: Performance: 677.733 0.035 +74: Performance: 460.261 0.052 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: @@ -145125,9 +145137,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.003 0.003 97.7 74: (ns/day) (hour/ns) -74: Performance: 634.197 0.038 +74: Performance: 458.855 0.052 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: @@ -145183,12 +145195,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.003 0.003 97.8 74: (ns/day) (hour/ns) -74: Performance: 640.128 0.037 +74: Performance: 466.676 0.051 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 (57 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (75 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]: @@ -145232,9 +145244,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.2 +74: Time: 0.003 0.003 97.9 74: (ns/day) (hour/ns) -74: Performance: 511.210 0.047 +74: Performance: 422.363 0.057 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 @@ -145277,9 +145289,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.002 0.003 72.2 74: (ns/day) (hour/ns) -74: Performance: 669.848 0.036 +74: Performance: 501.350 0.048 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 @@ -145324,9 +145336,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 94.3 +74: Time: 0.003 0.003 97.8 74: (ns/day) (hour/ns) -74: Performance: 663.071 0.036 +74: Performance: 462.542 0.052 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 @@ -145372,9 +145384,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.003 0.003 97.6 74: (ns/day) (hour/ns) -74: Performance: 600.975 0.040 +74: Performance: 519.794 0.046 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: @@ -145420,9 +145432,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.003 0.003 97.6 74: (ns/day) (hour/ns) -74: Performance: 647.257 0.037 +74: Performance: 473.600 0.051 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: @@ -145468,12 +145480,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.003 0.003 97.5 74: (ns/day) (hour/ns) -74: Performance: 598.523 0.040 +74: Performance: 461.779 0.052 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 (58 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (72 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]: @@ -145517,9 +145529,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.1 +74: Time: 0.004 0.004 98.3 74: (ns/day) (hour/ns) -74: Performance: 420.978 0.057 +74: Performance: 373.030 0.064 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 @@ -145562,9 +145574,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.2 +74: Time: 0.003 0.003 95.1 74: (ns/day) (hour/ns) -74: Performance: 520.980 0.046 +74: Performance: 438.914 0.055 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 @@ -145617,9 +145629,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.2 +74: Time: 0.002 0.002 97.0 74: (ns/day) (hour/ns) -74: Performance: 498.874 0.048 +74: Performance: 610.746 0.039 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 @@ -145673,9 +145685,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 95.1 +74: Time: 0.004 0.004 98.1 74: (ns/day) (hour/ns) -74: Performance: 526.187 0.046 +74: Performance: 402.890 0.060 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: @@ -145729,9 +145741,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.3 +74: Time: 0.003 0.003 97.6 74: (ns/day) (hour/ns) -74: Performance: 507.045 0.047 +74: Performance: 478.418 0.050 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: @@ -145785,12 +145797,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.1 +74: Time: 0.003 0.003 97.8 74: (ns/day) (hour/ns) -74: Performance: 525.334 0.046 +74: Performance: 440.767 0.054 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 (64 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (75 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]: @@ -145840,9 +145852,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 97.2 +74: Time: 0.005 0.005 98.1 74: (ns/day) (hour/ns) -74: Performance: 346.140 0.069 +74: Performance: 316.887 0.076 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 @@ -145891,9 +145903,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 96.3 +74: Time: 0.003 0.003 97.7 74: (ns/day) (hour/ns) -74: Performance: 374.572 0.064 +74: Performance: 420.461 0.057 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 @@ -145952,9 +145964,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.2 +74: Time: 0.005 0.005 98.4 74: (ns/day) (hour/ns) -74: Performance: 436.457 0.055 +74: Performance: 311.550 0.077 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 @@ -146014,9 +146026,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.004 96.2 +74: Time: 0.003 0.004 97.6 74: (ns/day) (hour/ns) -74: Performance: 405.142 0.059 +74: Performance: 418.917 0.057 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: @@ -146076,9 +146088,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.4 +74: Time: 0.005 0.005 98.1 74: (ns/day) (hour/ns) -74: Performance: 445.677 0.054 +74: Performance: 305.025 0.079 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: @@ -146138,12 +146150,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.1 +74: Time: 0.003 0.003 97.8 74: (ns/day) (hour/ns) -74: Performance: 449.547 0.053 +74: Performance: 434.947 0.055 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 (68 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (81 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]: @@ -146187,9 +146199,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.5 +74: Time: 0.004 0.004 98.4 74: (ns/day) (hour/ns) -74: Performance: 436.767 0.055 +74: Performance: 377.835 0.064 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 @@ -146232,9 +146244,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.8 +74: Time: 0.003 0.003 97.6 74: (ns/day) (hour/ns) -74: Performance: 537.949 0.045 +74: Performance: 459.471 0.052 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 @@ -146279,9 +146291,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.003 0.003 97.9 74: (ns/day) (hour/ns) -74: Performance: 633.936 0.038 +74: Performance: 442.444 0.054 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 @@ -146327,9 +146339,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.3 +74: Time: 0.003 0.003 98.0 74: (ns/day) (hour/ns) -74: Performance: 583.334 0.041 +74: Performance: 451.028 0.053 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: @@ -146375,9 +146387,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 94.9 +74: Time: 0.004 0.004 97.9 74: (ns/day) (hour/ns) -74: Performance: 535.564 0.045 +74: Performance: 379.791 0.063 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: @@ -146423,18 +146435,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.2 +74: Time: 0.004 0.004 98.5 74: (ns/day) (hour/ns) -74: Performance: 565.296 0.042 +74: Performance: 395.696 0.061 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 (60 ms) -74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (1222 ms total) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (77 ms) +74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (1517 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 22 tests from 1 test suite ran. (1333 ms total) +74: [==========] 22 tests from 1 test suite ran. (1694 ms total) 74: [ PASSED ] 22 tests. -74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 1.36 sec +74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 1.75 sec test 75 Start 75: MdrunMpiCoordinationCouplingTestsTwoRanks @@ -146496,18 +146508,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.5%. -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: 0.3%. +75: Average load imbalance: 0.4%. +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: 0.2%. 75: 75: -75: NOTE: 35 % of the run time was spent communicating energies, +75: NOTE: 39 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.008 0.004 195.2 +75: Time: 0.013 0.006 197.0 75: (ns/day) (hour/ns) -75: Performance: 359.680 0.067 +75: Performance: 227.265 0.106 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 @@ -146559,18 +146571,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.8%. +75: Average load imbalance: 1.5%. 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: 0.5%. +75: Part of the total run time spent waiting due to load imbalance: 0.9%. 75: 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: 0.004 0.002 192.2 +75: Time: 0.004 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 750.377 0.032 +75: Performance: 678.779 0.035 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 @@ -146632,23 +146644,19 @@ 75: 75: Dynamic load balancing report: 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 45%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.8%. +75: Average load imbalance: 7.3%. +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: -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: 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: 0.004 0.002 191.1 +75: Time: 0.004 0.002 186.3 75: (ns/day) (hour/ns) -75: Performance: 707.098 0.034 +75: Performance: 715.849 0.034 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 @@ -146710,19 +146718,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.1%. +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 49%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.1%. +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: 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: 0.004 0.002 191.3 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 689.259 0.035 +75: Performance: 636.820 0.038 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: @@ -146785,18 +146794,18 @@ 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: 3.9%. +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: 1.9%. 75: 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: 0.004 0.002 185.4 +75: Time: 0.004 0.002 190.5 75: (ns/day) (hour/ns) -75: Performance: 693.019 0.035 +75: Performance: 657.235 0.037 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: @@ -146860,7 +146869,7 @@ 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 50%, load imbalance is computed from this. +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: 1.1%. 75: 75: @@ -146868,12 +146877,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 190.5 +75: Time: 0.004 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 720.453 0.033 +75: Performance: 720.832 0.033 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 (135 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (348 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]: @@ -146935,20 +146944,19 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 4.4%. -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: 2.7%. -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: 1.0%. +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: 24 % 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: 0.006 0.003 193.5 +75: Time: 0.009 0.005 194.9 75: (ns/day) (hour/ns) -75: Performance: 501.106 0.048 +75: Performance: 313.836 0.076 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 @@ -147010,19 +147018,19 @@ 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: 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: 2.2%. +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: 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: 0.005 0.003 191.6 +75: Time: 0.004 0.002 192.8 75: (ns/day) (hour/ns) -75: Performance: 583.472 0.041 +75: Performance: 743.853 0.032 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 @@ -147085,20 +147093,20 @@ 75: 75: 75: Dynamic load balancing report: -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 56%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.5%. -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: 2.0%. +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: 1.1%. 75: 75: -75: NOTE: 29 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options +75: NOTE: 89 % 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: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 190.3 +75: Time: 0.068 0.034 199.5 75: (ns/day) (hour/ns) -75: Performance: 706.328 0.034 +75: Performance: 42.956 0.559 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 @@ -147162,19 +147170,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.8%. -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: 0.4%. +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 54%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.2%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 34 % 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: 0.005 0.002 191.1 +75: Time: 0.004 0.002 191.9 75: (ns/day) (hour/ns) -75: Performance: 612.355 0.039 +75: Performance: 741.793 0.032 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: @@ -147238,19 +147247,20 @@ 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 54%, 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: 5.2%. +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: 2.7%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 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: 0.004 0.002 190.5 +75: Time: 0.004 0.002 192.5 75: (ns/day) (hour/ns) -75: Performance: 661.256 0.036 +75: Performance: 776.431 0.031 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: @@ -147315,21 +147325,21 @@ 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: Average load imbalance: 2.0%. 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: 0.9%. +75: Part of the total run time spent waiting due to load imbalance: 1.0%. 75: 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: 0.005 0.002 192.1 +75: Time: 0.004 0.002 191.9 75: (ns/day) (hour/ns) -75: Performance: 594.164 0.040 +75: Performance: 802.683 0.030 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 (545 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (415 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]: @@ -147381,19 +147391,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.4%. -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: 0.9%. +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 60%, 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: -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: 0.006 0.003 192.1 +75: Time: 0.005 0.002 193.5 75: (ns/day) (hour/ns) -75: Performance: 491.471 0.049 +75: Performance: 588.095 0.041 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 @@ -147444,19 +147455,20 @@ 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: 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: 0.7%. +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 57%, 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: 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: 0.005 0.002 190.4 +75: Time: 0.004 0.002 193.1 75: (ns/day) (hour/ns) -75: Performance: 609.960 0.039 +75: Performance: 686.188 0.035 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 @@ -147509,19 +147521,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.2%. -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: 0.1%. +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 54%, 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: 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: 0.004 0.002 189.9 +75: Time: 0.004 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 725.202 0.033 +75: Performance: 784.289 0.031 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 @@ -147575,19 +147588,20 @@ 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: 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: 0.7%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 4.2%. +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: 2.3%. +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: 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: 0.004 0.002 191.0 +75: Time: 0.004 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 690.417 0.035 +75: Performance: 753.313 0.032 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: @@ -147642,19 +147656,19 @@ 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 53%, 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: 9.0%. +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: 4.7%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 47 % 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: 0.006 0.003 192.9 +75: Time: 0.004 0.002 192.4 75: (ns/day) (hour/ns) -75: Performance: 507.253 0.047 +75: Performance: 709.787 0.034 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: @@ -147708,22 +147722,23 @@ 75: 75: 75: Dynamic load balancing report: -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 55%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.9%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 4.2%. +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: 2.3%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 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: 0.004 0.002 189.8 +75: Time: 0.004 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 710.933 0.034 +75: Performance: 783.940 0.031 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 (174 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (350 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]: @@ -147769,13 +147784,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 47 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 192.7 +75: Time: 1.913 0.972 196.8 75: (ns/day) (hour/ns) -75: Performance: 505.588 0.047 +75: Performance: 1.511 15.882 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 @@ -147820,13 +147835,13 @@ 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: 0.004 0.002 193.2 +75: Time: 0.003 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 742.867 0.032 +75: Performance: 810.658 0.030 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 @@ -147885,9 +147900,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 189.9 +75: Time: 0.003 0.002 189.6 75: (ns/day) (hour/ns) -75: Performance: 844.437 0.028 +75: Performance: 820.428 0.029 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 @@ -147943,13 +147958,13 @@ 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: 0.004 0.002 191.0 +75: Time: 0.004 0.002 189.9 75: (ns/day) (hour/ns) -75: Performance: 720.832 0.033 +75: Performance: 693.487 0.035 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: @@ -148005,13 +148020,13 @@ 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: 0.004 0.002 190.5 +75: Time: 0.004 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 683.409 0.035 +75: Performance: 641.829 0.037 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: @@ -148067,16 +148082,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % 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 0.002 191.8 +75: Time: 0.004 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 738.415 0.033 +75: Performance: 622.062 0.039 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 (397 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2034 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]: @@ -148132,13 +148147,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % 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: 0.006 0.003 192.0 +75: Time: 0.006 0.031 19.0 75: (ns/day) (hour/ns) -75: Performance: 506.211 0.047 +75: Performance: 47.450 0.506 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 @@ -148193,13 +148208,13 @@ 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: 0.004 0.002 191.6 +75: Time: 0.004 0.002 191.9 75: (ns/day) (hour/ns) -75: Performance: 657.761 0.036 +75: Performance: 629.338 0.038 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 @@ -148256,13 +148271,13 @@ 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: 0.004 0.002 190.7 +75: Time: 0.005 0.002 190.2 75: (ns/day) (hour/ns) -75: Performance: 794.198 0.030 +75: Performance: 606.417 0.040 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 @@ -148320,13 +148335,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % of the run time was spent communicating energies, +75: NOTE: 44 % of the run time was 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 0.002 189.3 +75: Time: 0.013 0.007 196.3 75: (ns/day) (hour/ns) -75: Performance: 624.174 0.038 +75: Performance: 222.236 0.108 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: @@ -148384,13 +148399,13 @@ 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: 0.004 0.002 182.5 +75: Time: 0.004 0.002 189.1 75: (ns/day) (hour/ns) -75: Performance: 649.954 0.037 +75: Performance: 701.742 0.034 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: @@ -148448,16 +148463,16 @@ 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: 0.004 0.002 191.1 +75: Time: 0.004 0.002 189.3 75: (ns/day) (hour/ns) -75: Performance: 722.947 0.033 +75: Performance: 697.413 0.034 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 (427 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (365 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]: @@ -148503,13 +148518,13 @@ 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: 0.005 0.003 192.4 +75: Time: 0.005 0.003 191.7 75: (ns/day) (hour/ns) -75: Performance: 568.320 0.042 +75: Performance: 520.782 0.046 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 @@ -148558,9 +148573,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 191.0 +75: Time: 0.004 0.002 187.9 75: (ns/day) (hour/ns) -75: Performance: 691.619 0.035 +75: Performance: 646.646 0.037 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 @@ -148607,13 +148622,13 @@ 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: 0.004 0.002 189.7 +75: Time: 0.004 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 688.181 0.035 +75: Performance: 662.251 0.036 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 @@ -148661,17 +148676,13 @@ 75: 75: Writing final coordinates. 75: -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: 30 % 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: 0.004 0.002 191.3 +75: Time: 0.004 0.002 189.5 75: (ns/day) (hour/ns) -75: Performance: 648.859 0.037 +75: Performance: 705.237 0.034 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: @@ -148719,13 +148730,13 @@ 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: 0.004 0.002 190.8 +75: Time: 0.004 0.002 189.9 75: (ns/day) (hour/ns) -75: Performance: 666.767 0.036 +75: Performance: 700.824 0.034 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: @@ -148773,16 +148784,16 @@ 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: 0.004 0.002 190.6 +75: Time: 0.004 0.002 190.4 75: (ns/day) (hour/ns) -75: Performance: 748.872 0.032 +75: Performance: 627.192 0.038 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 (207 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (349 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]: @@ -148828,13 +148839,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % 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: 0.006 0.003 191.9 +75: Time: 0.006 0.003 192.9 75: (ns/day) (hour/ns) -75: Performance: 491.550 0.049 +75: Performance: 449.760 0.053 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 @@ -148879,13 +148890,13 @@ 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: 0.004 0.002 190.7 +75: Time: 0.004 0.002 189.6 75: (ns/day) (hour/ns) -75: Performance: 677.323 0.035 +75: Performance: 660.299 0.036 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 @@ -148932,13 +148943,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % 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 0.002 189.5 +75: Time: 0.006 0.003 192.2 75: (ns/day) (hour/ns) -75: Performance: 732.184 0.033 +75: Performance: 505.983 0.047 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 @@ -148986,13 +148997,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.004 0.002 189.5 +75: Time: 0.004 0.002 190.2 75: (ns/day) (hour/ns) -75: Performance: 664.251 0.036 +75: Performance: 639.232 0.038 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: @@ -149040,13 +149051,13 @@ 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: 0.004 0.002 190.5 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 691.231 0.035 +75: Performance: 647.393 0.037 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: @@ -149094,16 +149105,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 11 % 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: 0.013 0.006 196.5 +75: Time: 0.003 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 227.849 0.105 +75: Performance: 834.769 0.029 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 (174 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (312 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]: @@ -149153,13 +149164,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 40 % 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: 0.007 0.004 193.3 +75: Time: 0.006 0.021 26.7 75: (ns/day) (hour/ns) -75: Performance: 406.037 0.059 +75: Performance: 69.395 0.346 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 @@ -149208,13 +149219,13 @@ 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: 0.004 0.002 191.5 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 743.898 0.032 +75: Performance: 701.622 0.034 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 @@ -149273,13 +149284,13 @@ 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: 0.004 0.002 190.3 +75: Time: 0.003 0.002 190.4 75: (ns/day) (hour/ns) -75: Performance: 700.147 0.034 +75: Performance: 906.570 0.026 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 @@ -149339,13 +149350,13 @@ 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: 0.005 0.002 190.3 +75: Time: 0.004 0.002 190.5 75: (ns/day) (hour/ns) -75: Performance: 616.152 0.039 +75: Performance: 726.614 0.033 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: @@ -149405,13 +149416,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.004 0.002 190.0 +75: Time: 0.004 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 698.955 0.034 +75: Performance: 691.192 0.035 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: @@ -149471,16 +149482,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.005 0.003 190.2 +75: Time: 0.004 0.002 183.4 75: (ns/day) (hour/ns) -75: Performance: 577.078 0.042 +75: Performance: 768.921 0.031 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 (221 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (367 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]: @@ -149540,13 +149551,13 @@ 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: 0.004 0.002 193.1 +75: Time: 0.005 0.003 191.6 75: (ns/day) (hour/ns) -75: Performance: 686.991 0.035 +75: Performance: 516.438 0.046 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 @@ -149605,13 +149616,13 @@ 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: 0.004 0.002 182.9 +75: Time: 0.004 0.002 189.7 75: (ns/day) (hour/ns) -75: Performance: 618.627 0.039 +75: Performance: 649.920 0.037 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 @@ -149672,13 +149683,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % 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 0.002 190.7 +75: Time: 0.004 0.002 189.8 75: (ns/day) (hour/ns) -75: Performance: 934.627 0.026 +75: Performance: 664.717 0.036 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 @@ -149740,13 +149751,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 190.2 +75: Time: 0.004 0.002 190.5 75: (ns/day) (hour/ns) -75: Performance: 680.691 0.035 +75: Performance: 633.969 0.038 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: @@ -149808,13 +149819,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 187.8 +75: Time: 0.004 0.002 189.8 75: (ns/day) (hour/ns) -75: Performance: 660.866 0.036 +75: Performance: 643.639 0.037 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: @@ -149876,16 +149887,16 @@ 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: 0.004 0.002 190.1 +75: Time: 0.004 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 720.411 0.033 +75: Performance: 639.563 0.038 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 (592 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (340 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]: @@ -149935,13 +149946,13 @@ 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: 0.006 0.003 191.3 +75: Time: 0.006 0.003 189.6 75: (ns/day) (hour/ns) -75: Performance: 507.442 0.047 +75: Performance: 485.985 0.049 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 @@ -149990,13 +150001,13 @@ 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: 0.005 0.002 190.5 +75: Time: 0.004 0.002 192.5 75: (ns/day) (hour/ns) -75: Performance: 590.208 0.041 +75: Performance: 761.507 0.032 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 @@ -150047,13 +150058,13 @@ 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: 0.004 0.002 188.5 +75: Time: 0.004 0.002 190.5 75: (ns/day) (hour/ns) -75: Performance: 737.310 0.033 +75: Performance: 743.001 0.032 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 @@ -150105,13 +150116,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % of the run time was spent communicating energies, +75: NOTE: 47 % of the run time was 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 0.002 189.9 +75: Time: 0.074 0.045 164.7 75: (ns/day) (hour/ns) -75: Performance: 693.604 0.035 +75: Performance: 32.669 0.735 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: @@ -150163,13 +150174,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.004 0.002 188.8 +75: Time: 0.004 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 719.275 0.033 +75: Performance: 713.032 0.034 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: @@ -150221,16 +150232,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 188.7 +75: Time: 0.004 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 681.746 0.035 +75: Performance: 687.298 0.035 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 (239 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (451 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]: @@ -150280,13 +150291,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 19 % 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: 0.005 0.004 109.6 +75: Time: 0.004 0.002 193.0 75: (ns/day) (hour/ns) -75: Performance: 347.693 0.069 +75: Performance: 657.937 0.036 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 @@ -150335,13 +150346,13 @@ 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: 0.005 0.002 191.1 +75: Time: 0.004 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 608.273 0.039 +75: Performance: 663.571 0.036 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 @@ -150392,13 +150403,10 @@ 75: 75: Writing final coordinates. 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 0.002 190.2 +75: Time: 0.028 0.014 198.4 75: (ns/day) (hour/ns) -75: Performance: 825.043 0.029 +75: Performance: 102.455 0.234 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 @@ -150454,9 +150462,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 189.6 +75: Time: 0.004 0.002 189.0 75: (ns/day) (hour/ns) -75: Performance: 731.532 0.033 +75: Performance: 737.663 0.033 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: @@ -150512,9 +150520,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 188.3 +75: Time: 0.004 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 666.731 0.036 +75: Performance: 660.937 0.036 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: @@ -150566,16 +150574,16 @@ 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: 0.004 0.003 133.3 +75: Time: 0.004 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 469.611 0.051 +75: Performance: 720.664 0.033 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 (453 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (376 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]: @@ -150621,13 +150629,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 43 % 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: 0.017 0.009 197.7 +75: Time: 0.005 0.003 193.2 75: (ns/day) (hour/ns) -75: Performance: 168.920 0.142 +75: Performance: 537.456 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_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -150672,13 +150680,13 @@ 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: 0.005 0.003 192.5 +75: Time: 0.004 0.002 192.5 75: (ns/day) (hour/ns) -75: Performance: 536.287 0.045 +75: Performance: 744.258 0.032 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 @@ -150733,13 +150741,13 @@ 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: 0.005 0.003 191.8 +75: Time: 0.003 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 583.555 0.041 +75: Performance: 821.194 0.029 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 @@ -150799,9 +150807,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 191.1 +75: Time: 0.004 0.002 191.5 75: (ns/day) (hour/ns) -75: Performance: 661.327 0.036 +75: Performance: 754.328 0.032 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: @@ -150857,13 +150865,13 @@ 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: 0.004 0.002 191.3 +75: Time: 0.004 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 687.336 0.035 +75: Performance: 701.143 0.034 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: @@ -150919,16 +150927,16 @@ 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: 0.004 0.002 190.1 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 738.326 0.033 +75: Performance: 770.652 0.031 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 (131 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (298 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]: @@ -150984,13 +150992,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 25 % 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: 0.006 0.003 193.4 +75: Time: 0.008 0.005 152.6 75: (ns/day) (hour/ns) -75: Performance: 438.773 0.055 +75: Performance: 294.371 0.082 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 @@ -151045,13 +151053,13 @@ 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: 0.005 0.002 192.0 +75: Time: 0.004 0.002 192.0 75: (ns/day) (hour/ns) -75: Performance: 615.536 0.039 +75: Performance: 694.308 0.035 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 @@ -151108,13 +151116,13 @@ 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: 0.004 0.002 190.8 +75: Time: 0.004 0.002 192.1 75: (ns/day) (hour/ns) -75: Performance: 712.413 0.034 +75: Performance: 684.054 0.035 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 @@ -151172,13 +151180,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +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: 0.005 0.004 130.3 +75: Time: 0.028 0.014 198.6 75: (ns/day) (hour/ns) -75: Performance: 402.522 0.060 +75: Performance: 103.397 0.232 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: @@ -151236,13 +151244,13 @@ 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: 0.004 0.002 191.3 +75: Time: 0.004 0.002 192.7 75: (ns/day) (hour/ns) -75: Performance: 776.823 0.031 +75: Performance: 772.391 0.031 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: @@ -151300,16 +151308,16 @@ 75: 75: Writing final coordinates. 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: 0.006 0.003 191.6 +75: Time: 0.004 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 486.081 0.049 +75: Performance: 658.500 0.036 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 (216 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (535 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]: @@ -151355,13 +151363,13 @@ 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: 0.006 0.003 193.5 +75: Time: 0.005 0.003 191.5 75: (ns/day) (hour/ns) -75: Performance: 487.697 0.049 +75: Performance: 574.147 0.042 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 @@ -151406,13 +151414,13 @@ 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: 0.004 0.002 191.7 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 645.494 0.037 +75: Performance: 631.888 0.038 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 @@ -151459,13 +151467,13 @@ 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: 0.004 0.002 189.4 +75: Time: 0.004 0.002 191.1 75: (ns/day) (hour/ns) -75: Performance: 684.472 0.035 +75: Performance: 727.815 0.033 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 @@ -151513,13 +151521,13 @@ 75: 75: Writing final coordinates. 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: 0.004 0.002 190.5 +75: Time: 0.004 0.002 190.4 75: (ns/day) (hour/ns) -75: Performance: 632.212 0.038 +75: Performance: 678.966 0.035 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: @@ -151571,9 +151579,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 190.8 +75: Time: 0.004 0.002 189.9 75: (ns/day) (hour/ns) -75: Performance: 754.605 0.032 +75: Performance: 657.972 0.036 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: @@ -151625,12 +151633,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 191.1 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 699.789 0.034 +75: Performance: 673.289 0.036 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 (417 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (369 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]: @@ -151682,19 +151690,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.3%. -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: 0.2%. +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 66%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.4%. +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: 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: 0.007 0.004 192.4 +75: Time: 0.008 0.004 193.2 75: (ns/day) (hour/ns) -75: Performance: 400.078 0.060 +75: Performance: 345.965 0.069 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 @@ -151746,18 +151755,18 @@ 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 65%, 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: 1.3%. +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: 0.9%. 75: 75: -75: NOTE: 7 % of the run time was spent communicating energies, +75: NOTE: 67 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 191.0 +75: Time: 0.030 0.015 197.5 75: (ns/day) (hour/ns) -75: Performance: 476.200 0.050 +75: Performance: 98.199 0.244 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 @@ -151819,15 +151828,15 @@ 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 62%, 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: 1.6%. +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: 1.0%. 75: 75: 75: Core t (s) Wall t (s) (%) 75: Time: 0.005 0.003 190.2 75: (ns/day) (hour/ns) -75: Performance: 509.161 0.047 +75: Performance: 525.289 0.046 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 @@ -151890,15 +151899,15 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.5%. -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: 1.5%. +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: 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 191.1 +75: Time: 0.006 0.003 190.9 75: (ns/day) (hour/ns) -75: Performance: 478.418 0.050 +75: Performance: 461.502 0.052 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: @@ -151961,15 +151970,15 @@ 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 63%, 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: 3.1%. +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: 1.9%. 75: 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 190.2 +75: Time: 0.006 0.003 191.4 75: (ns/day) (hour/ns) -75: Performance: 487.582 0.049 +75: Performance: 463.918 0.052 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: @@ -152032,18 +152041,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.5%. -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: 1.5%. +75: Average load imbalance: 0.6%. +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: 0.4%. 75: 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 190.2 +75: Time: 0.005 0.003 192.8 75: (ns/day) (hour/ns) -75: Performance: 489.519 0.049 +75: Performance: 565.555 0.042 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 (192 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (359 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]: @@ -152107,17 +152116,17 @@ 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 56%, load imbalance is computed from this. +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: 0.6%. 75: 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 57 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.008 0.004 193.0 +75: Time: 0.063 0.032 198.7 75: (ns/day) (hour/ns) -75: Performance: 344.755 0.070 +75: Performance: 45.969 0.522 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 @@ -152179,18 +152188,18 @@ 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 64%, 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: 2.1%. +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: 1.4%. 75: 75: -75: NOTE: 5 % 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: 0.008 0.004 189.6 +75: Time: 0.006 0.003 192.3 75: (ns/day) (hour/ns) -75: Performance: 357.561 0.067 +75: Performance: 442.762 0.054 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 @@ -152254,18 +152263,18 @@ 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 63%, 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: 0.6%. +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: 0.4%. 75: 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: 0.006 0.003 191.7 +75: Time: 0.006 0.003 189.7 75: (ns/day) (hour/ns) -75: Performance: 465.548 0.052 +75: Performance: 478.753 0.050 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 @@ -152330,18 +152339,15 @@ 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 60%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. -75: +75: Average load imbalance: 1.2%. +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: 0.7%. 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: 0.006 0.003 191.4 +75: Time: 0.015 0.021 68.3 75: (ns/day) (hour/ns) -75: Performance: 498.269 0.048 +75: Performance: 68.607 0.350 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: @@ -152405,20 +152411,19 @@ 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 62%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.5%. -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: 1.1%. +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: 0.7%. 75: 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: 0.006 0.003 191.8 +75: Time: 0.006 0.003 191.2 75: (ns/day) (hour/ns) -75: Performance: 472.493 0.051 +75: Performance: 444.183 0.054 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: @@ -152483,21 +152488,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.1%. -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: 0.1%. -75: +75: Average load imbalance: 1.3%. +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: 0.8%. 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: 0.006 0.003 190.8 +75: Time: 0.015 0.021 69.5 75: (ns/day) (hour/ns) -75: Performance: 492.690 0.049 +75: Performance: 68.884 0.348 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 (138 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (499 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]: @@ -152543,13 +152545,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % 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: 0.006 0.003 189.7 +75: Time: 0.047 0.024 198.2 75: (ns/day) (hour/ns) -75: Performance: 434.518 0.055 +75: Performance: 61.700 0.389 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 @@ -152594,13 +152596,13 @@ 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: 0.007 0.004 190.2 +75: Time: 0.006 0.003 190.4 75: (ns/day) (hour/ns) -75: Performance: 384.233 0.062 +75: Performance: 470.490 0.051 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 @@ -152655,13 +152657,10 @@ 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: 0.005 0.003 190.0 +75: Time: 0.006 0.003 189.9 75: (ns/day) (hour/ns) -75: Performance: 546.637 0.044 +75: Performance: 463.743 0.052 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 @@ -152717,13 +152716,10 @@ 75: 75: Writing final coordinates. 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: 0.006 0.003 190.4 +75: Time: 0.006 0.003 189.4 75: (ns/day) (hour/ns) -75: Performance: 467.296 0.051 +75: Performance: 449.826 0.053 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: @@ -152779,13 +152775,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 13 % 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: 0.008 0.004 190.2 +75: Time: 0.006 0.003 189.1 75: (ns/day) (hour/ns) -75: Performance: 341.809 0.070 +75: Performance: 488.103 0.049 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: @@ -152841,16 +152837,13 @@ 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: 0.006 0.003 189.5 +75: Time: 0.007 0.004 162.5 75: (ns/day) (hour/ns) -75: Performance: 482.862 0.050 +75: Performance: 339.062 0.071 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 (585 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (317 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]: @@ -152906,10 +152899,13 @@ 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: 0.013 0.007 192.7 +75: Time: 0.009 0.005 191.9 75: (ns/day) (hour/ns) -75: Performance: 212.284 0.113 +75: Performance: 321.912 0.075 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 @@ -152964,13 +152960,10 @@ 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: 0.006 0.003 189.4 +75: Time: 0.008 0.014 56.8 75: (ns/day) (hour/ns) -75: Performance: 460.691 0.052 +75: Performance: 108.564 0.221 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 @@ -153028,9 +153021,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.312 0.156 199.8 +75: Time: 0.006 0.011 51.0 75: (ns/day) (hour/ns) -75: Performance: 9.395 2.555 +75: Performance: 131.792 0.182 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 @@ -153088,13 +153081,13 @@ 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: 0.008 0.004 192.5 +75: Time: 0.006 0.003 189.9 75: (ns/day) (hour/ns) -75: Performance: 345.586 0.069 +75: Performance: 464.863 0.052 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: @@ -153152,13 +153145,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % 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: 0.007 0.004 191.3 +75: Time: 0.008 0.004 190.7 75: (ns/day) (hour/ns) -75: Performance: 393.497 0.061 +75: Performance: 340.139 0.071 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: @@ -153216,16 +153209,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % 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: 0.007 0.003 187.1 +75: Time: 0.006 0.007 86.4 75: (ns/day) (hour/ns) -75: Performance: 422.233 0.057 +75: Performance: 201.442 0.119 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 (559 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (406 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]: @@ -153271,13 +153264,13 @@ 75: 75: Writing final coordinates. 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: 0.008 0.004 191.9 +75: Time: 0.040 0.020 197.6 75: (ns/day) (hour/ns) -75: Performance: 356.351 0.067 +75: Performance: 73.388 0.327 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 @@ -153322,13 +153315,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % 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: 0.006 0.004 152.3 +75: Time: 0.006 0.003 190.6 75: (ns/day) (hour/ns) -75: Performance: 366.746 0.065 +75: Performance: 462.091 0.052 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 @@ -153375,13 +153368,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 11 % 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: 0.006 0.003 189.3 +75: Time: 0.007 0.017 37.7 75: (ns/day) (hour/ns) -75: Performance: 480.190 0.050 +75: Performance: 85.112 0.282 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 @@ -153429,13 +153422,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % of the run time was spent communicating energies, +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: 0.007 0.004 189.6 +75: Time: 0.006 0.017 36.5 75: (ns/day) (hour/ns) -75: Performance: 412.922 0.058 +75: Performance: 84.953 0.283 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: @@ -153483,13 +153476,10 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 58 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options -75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.015 0.008 194.2 +75: Time: 0.037 0.019 198.1 75: (ns/day) (hour/ns) -75: Performance: 193.498 0.124 +75: Performance: 78.729 0.305 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: @@ -153537,16 +153527,13 @@ 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: 0.006 0.003 191.3 +75: Time: 0.011 0.019 56.6 75: (ns/day) (hour/ns) -75: Performance: 467.881 0.051 +75: Performance: 75.884 0.316 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 (290 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (511 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]: @@ -153592,13 +153579,10 @@ 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: 0.007 0.004 192.6 +75: Time: 0.031 0.016 197.0 75: (ns/day) (hour/ns) -75: Performance: 384.101 0.062 +75: Performance: 92.982 0.258 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 @@ -153643,13 +153627,10 @@ 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: 0.006 0.003 190.1 +75: Time: 0.007 0.015 44.5 75: (ns/day) (hour/ns) -75: Performance: 456.019 0.053 +75: Performance: 95.867 0.250 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 @@ -153704,13 +153685,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % of the run time was spent communicating energies, +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: 0.006 0.003 190.5 +75: Time: 0.006 0.003 190.3 75: (ns/day) (hour/ns) -75: Performance: 472.221 0.051 +75: Performance: 457.000 0.053 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 @@ -153770,9 +153751,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 190.3 +75: Time: 0.006 0.017 37.3 75: (ns/day) (hour/ns) -75: Performance: 459.215 0.052 +75: Performance: 84.619 0.284 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: @@ -153828,13 +153809,10 @@ 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: 0.006 0.003 191.1 +75: Time: 0.007 0.021 30.6 75: (ns/day) (hour/ns) -75: Performance: 437.915 0.055 +75: Performance: 68.600 0.350 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: @@ -153890,16 +153868,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +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: 0.008 0.004 191.9 +75: Time: 0.007 0.012 55.0 75: (ns/day) (hour/ns) -75: Performance: 355.333 0.068 +75: Performance: 120.100 0.200 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 (246 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (453 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]: @@ -153951,13 +153929,10 @@ 75: 75: Writing final coordinates. 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: 0.021 0.011 195.4 +75: Time: 0.020 0.010 196.1 75: (ns/day) (hour/ns) -75: Performance: 138.688 0.173 +75: Performance: 145.961 0.164 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 @@ -154008,13 +153983,10 @@ 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: 0.008 0.004 190.1 +75: Time: 0.064 0.032 198.7 75: (ns/day) (hour/ns) -75: Performance: 337.733 0.071 +75: Performance: 45.909 0.523 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 @@ -154075,13 +154047,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 59 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.008 0.004 190.3 +75: Time: 0.055 0.028 198.5 75: (ns/day) (hour/ns) -75: Performance: 336.066 0.071 +75: Performance: 53.175 0.451 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 @@ -154143,10 +154115,13 @@ 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: 0.011 0.005 193.7 +75: Time: 0.055 0.028 198.5 75: (ns/day) (hour/ns) -75: Performance: 268.506 0.089 +75: Performance: 52.734 0.455 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: @@ -154208,13 +154183,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % 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: 0.008 0.004 191.9 +75: Time: 0.071 0.036 198.8 75: (ns/day) (hour/ns) -75: Performance: 370.819 0.065 +75: Performance: 40.961 0.586 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: @@ -154277,12 +154252,12 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.012 0.006 194.5 +75: Time: 0.024 0.012 196.5 75: (ns/day) (hour/ns) -75: Performance: 245.198 0.098 +75: Performance: 120.145 0.200 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 (270 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (464 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]: @@ -154328,13 +154303,10 @@ 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: 0.008 0.004 192.2 +75: Time: 0.015 0.012 126.7 75: (ns/day) (hour/ns) -75: Performance: 350.064 0.069 +75: Performance: 127.078 0.189 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 @@ -154379,13 +154351,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % of the run time was spent communicating energies, +75: NOTE: 48 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.007 0.003 191.8 +75: Time: 0.050 0.025 198.8 75: (ns/day) (hour/ns) -75: Performance: 425.441 0.056 +75: Performance: 57.867 0.415 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 @@ -154436,9 +154408,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.007 0.004 190.8 +75: Time: 0.006 0.003 190.9 75: (ns/day) (hour/ns) -75: Performance: 419.388 0.057 +75: Performance: 506.420 0.047 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 @@ -154486,13 +154458,14 @@ 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: NOTE: 20 % 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: Core t (s) Wall t (s) (%) -75: Time: 0.007 0.003 191.4 +75: Time: 0.673 0.337 199.9 75: (ns/day) (hour/ns) -75: Performance: 424.386 0.057 +75: Performance: 4.360 5.504 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: @@ -154540,10 +154513,13 @@ 75: 75: Writing final coordinates. 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: 0.005 0.003 191.2 +75: Time: 0.047 0.024 198.2 75: (ns/day) (hour/ns) -75: Performance: 544.848 0.044 +75: Performance: 61.531 0.390 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: @@ -154591,22 +154567,22 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % of the run time was spent communicating energies, +75: NOTE: 62 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 189.8 +75: Time: 0.032 0.016 196.7 75: (ns/day) (hour/ns) -75: Performance: 451.177 0.053 +75: Performance: 90.939 0.264 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 (214 ms) -75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (6835 ms total) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (1044 ms) +75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (10974 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 22 tests from 1 test suite ran. (6945 ms total) +75: [==========] 22 tests from 1 test suite ran. (11137 ms total) 75: [ PASSED ] 22 tests. -75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 6.97 sec +75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 11.16 sec test 76 Start 76: MdrunMpiCoordinationConstraintsTestsOneRank @@ -154672,9 +154648,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.0 +76: Time: 0.007 0.007 98.8 76: (ns/day) (hour/ns) -76: Performance: 633.871 0.038 +76: Performance: 206.482 0.116 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 @@ -154730,9 +154706,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.0 +76: Time: 0.002 0.005 37.7 76: (ns/day) (hour/ns) -76: Performance: 1049.863 0.023 +76: Performance: 272.593 0.088 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 @@ -154798,9 +154774,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.002 95.4 +76: Time: 0.003 0.003 97.7 76: (ns/day) (hour/ns) -76: Performance: 954.687 0.025 +76: Performance: 455.598 0.053 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 @@ -154867,9 +154843,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.9 +76: Time: 0.004 0.004 97.4 76: (ns/day) (hour/ns) -76: Performance: 897.130 0.027 +76: Performance: 390.331 0.061 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: @@ -154936,9 +154912,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.002 95.2 +76: Time: 0.003 0.003 97.1 76: (ns/day) (hour/ns) -76: Performance: 966.216 0.025 +76: Performance: 461.987 0.052 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: @@ -155005,12 +154981,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.1 +76: Time: 0.002 0.002 95.4 76: (ns/day) (hour/ns) -76: Performance: 778.344 0.031 +76: Performance: 723.074 0.033 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 (3346 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3895 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]: @@ -155067,9 +155043,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.2 +76: Time: 0.004 0.005 97.9 76: (ns/day) (hour/ns) -76: Performance: 347.703 0.069 +76: Performance: 320.247 0.075 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 @@ -155125,9 +155101,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.7 +76: Time: 0.004 0.004 97.6 76: (ns/day) (hour/ns) -76: Performance: 454.020 0.053 +76: Performance: 391.746 0.061 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 @@ -155185,9 +155161,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.7 +76: Time: 0.003 0.003 97.0 76: (ns/day) (hour/ns) -76: Performance: 979.894 0.024 +76: Performance: 502.372 0.048 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 @@ -155246,9 +155222,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.7 +76: Time: 0.010 0.010 99.2 76: (ns/day) (hour/ns) -76: Performance: 700.067 0.034 +76: Performance: 143.567 0.167 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: @@ -155307,9 +155283,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.013 0.013 99.2 76: (ns/day) (hour/ns) -76: Performance: 854.688 0.028 +76: Performance: 114.917 0.209 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: @@ -155368,12 +155344,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.8 +76: Time: 0.002 0.002 95.7 76: (ns/day) (hour/ns) -76: Performance: 815.433 0.029 +76: Performance: 763.868 0.031 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 (3236 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4634 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]: @@ -155426,9 +155402,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.9 +76: Time: 0.011 0.011 99.2 76: (ns/day) (hour/ns) -76: Performance: 651.570 0.037 +76: Performance: 130.521 0.184 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 @@ -155480,9 +155456,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.7 +76: Time: 0.002 0.002 96.6 76: (ns/day) (hour/ns) -76: Performance: 850.793 0.028 +76: Performance: 733.753 0.033 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 @@ -155544,9 +155520,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.4 +76: Time: 0.002 0.002 95.6 76: (ns/day) (hour/ns) -76: Performance: 931.588 0.026 +76: Performance: 856.233 0.028 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 @@ -155609,9 +155585,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.2 +76: Time: 0.002 0.002 96.3 76: (ns/day) (hour/ns) -76: Performance: 861.260 0.028 +76: Performance: 762.450 0.031 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: @@ -155674,9 +155650,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.0 +76: Time: 0.002 0.002 95.7 76: (ns/day) (hour/ns) -76: Performance: 795.428 0.030 +76: Performance: 806.677 0.030 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: @@ -155739,12 +155715,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.7 +76: Time: 0.006 0.006 98.6 76: (ns/day) (hour/ns) -76: Performance: 870.140 0.028 +76: Performance: 229.513 0.105 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 (3022 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (5548 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]: @@ -155797,9 +155773,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.8 +76: Time: 0.011 0.011 99.1 76: (ns/day) (hour/ns) -76: Performance: 684.739 0.035 +76: Performance: 132.460 0.181 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 @@ -155851,9 +155827,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.7 +76: Time: 0.002 0.002 96.0 76: (ns/day) (hour/ns) -76: Performance: 843.686 0.028 +76: Performance: 740.011 0.032 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 @@ -155907,9 +155883,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.3 +76: Time: 0.002 0.002 95.4 76: (ns/day) (hour/ns) -76: Performance: 874.091 0.027 +76: Performance: 871.002 0.028 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 @@ -155964,9 +155940,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.8 +76: Time: 0.003 0.003 96.5 76: (ns/day) (hour/ns) -76: Performance: 771.521 0.031 +76: Performance: 520.716 0.046 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: @@ -156021,9 +155997,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.4 +76: Time: 0.002 0.002 95.6 76: (ns/day) (hour/ns) -76: Performance: 911.465 0.026 +76: Performance: 749.099 0.032 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: @@ -156078,12 +156054,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.9 +76: Time: 0.009 0.009 99.0 76: (ns/day) (hour/ns) -76: Performance: 804.150 0.030 +76: Performance: 157.142 0.153 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 (3022 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (6871 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]: @@ -156136,9 +156112,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.1 +76: Time: 0.004 0.004 97.6 76: (ns/day) (hour/ns) -76: Performance: 620.402 0.039 +76: Performance: 352.881 0.068 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 @@ -156190,9 +156166,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.2 +76: Time: 0.004 0.004 97.8 76: (ns/day) (hour/ns) -76: Performance: 832.288 0.029 +76: Performance: 391.596 0.061 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 @@ -156246,9 +156222,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.6 +76: Time: 0.006 0.006 98.4 76: (ns/day) (hour/ns) -76: Performance: 1144.879 0.021 +76: Performance: 232.528 0.103 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 @@ -156303,9 +156279,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.5 +76: Time: 0.002 0.002 96.3 76: (ns/day) (hour/ns) -76: Performance: 593.849 0.040 +76: Performance: 672.334 0.036 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: @@ -156362,7 +156338,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.002 95.8 76: (ns/day) (hour/ns) -76: Performance: 774.528 0.031 +76: Performance: 757.016 0.032 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: @@ -156417,12 +156393,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.004 0.004 97.5 76: (ns/day) (hour/ns) -76: Performance: 779.329 0.031 +76: Performance: 371.725 0.065 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 (2970 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4531 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]: @@ -156475,9 +156451,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.2 +76: Time: 0.011 0.011 99.4 76: (ns/day) (hour/ns) -76: Performance: 638.999 0.038 +76: Performance: 131.769 0.182 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 @@ -156529,9 +156505,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.6 +76: Time: 0.002 0.002 96.8 76: (ns/day) (hour/ns) -76: Performance: 691.735 0.035 +76: Performance: 624.933 0.038 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 @@ -156593,9 +156569,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.0 +76: Time: 0.005 0.005 98.5 76: (ns/day) (hour/ns) -76: Performance: 749.555 0.032 +76: Performance: 267.503 0.090 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 @@ -156658,9 +156634,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.5 +76: Time: 0.003 0.004 97.9 76: (ns/day) (hour/ns) -76: Performance: 902.122 0.027 +76: Performance: 411.145 0.058 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: @@ -156723,9 +156699,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.7 +76: Time: 0.010 0.011 99.2 76: (ns/day) (hour/ns) -76: Performance: 352.558 0.068 +76: Performance: 138.833 0.173 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: @@ -156788,12 +156764,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.2 +76: Time: 0.002 0.002 96.6 76: (ns/day) (hour/ns) -76: Performance: 867.811 0.028 +76: Performance: 662.928 0.036 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 (2892 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4118 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]: @@ -156846,9 +156822,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.5 +76: Time: 0.005 0.005 98.3 76: (ns/day) (hour/ns) -76: Performance: 557.621 0.043 +76: Performance: 310.326 0.077 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 @@ -156900,9 +156876,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.1 +76: Time: 0.007 0.007 98.9 76: (ns/day) (hour/ns) -76: Performance: 442.508 0.054 +76: Performance: 201.518 0.119 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 @@ -156956,9 +156932,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.9 +76: Time: 0.007 0.007 98.8 76: (ns/day) (hour/ns) -76: Performance: 758.600 0.032 +76: Performance: 222.839 0.108 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 @@ -157013,9 +156989,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.6 +76: Time: 0.002 0.010 17.6 76: (ns/day) (hour/ns) -76: Performance: 988.859 0.024 +76: Performance: 148.814 0.161 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: @@ -157070,9 +157046,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.002 96.6 +76: Time: 0.006 0.006 98.7 76: (ns/day) (hour/ns) -76: Performance: 964.250 0.025 +76: Performance: 233.515 0.103 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: @@ -157127,12 +157103,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.3 +76: Time: 0.002 0.002 96.6 76: (ns/day) (hour/ns) -76: Performance: 811.352 0.030 +76: Performance: 759.817 0.032 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 (2771 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4819 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]: @@ -157189,9 +157165,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.6 +76: Time: 0.004 0.005 99.0 76: (ns/day) (hour/ns) -76: Performance: 473.528 0.051 +76: Performance: 323.765 0.074 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 @@ -157247,9 +157223,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 98.5 +76: Time: 0.003 0.003 98.5 76: (ns/day) (hour/ns) -76: Performance: 668.830 0.036 +76: Performance: 543.886 0.044 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 @@ -157317,7 +157293,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.002 98.4 76: (ns/day) (hour/ns) -76: Performance: 775.600 0.031 +76: Performance: 639.198 0.038 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 @@ -157383,13 +157359,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 24 % 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: 0.003 0.003 98.4 +76: Time: 0.006 0.006 99.1 76: (ns/day) (hour/ns) -76: Performance: 549.073 0.044 +76: Performance: 252.019 0.095 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: @@ -157455,10 +157428,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 39 % 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: 0.003 0.003 98.7 +76: Time: 0.004 0.004 98.8 76: (ns/day) (hour/ns) -76: Performance: 473.455 0.051 +76: Performance: 344.552 0.070 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: @@ -157525,12 +157501,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.9 +76: Time: 0.005 0.005 98.6 76: (ns/day) (hour/ns) -76: Performance: 409.641 0.059 +76: Performance: 285.954 0.084 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 (2911 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3594 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]: @@ -157583,9 +157559,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.5 +76: Time: 0.005 0.005 98.7 76: (ns/day) (hour/ns) -76: Performance: 352.558 0.068 +76: Performance: 320.131 0.075 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 @@ -157637,9 +157613,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.3 +76: Time: 0.002 0.005 50.2 76: (ns/day) (hour/ns) -76: Performance: 563.899 0.043 +76: Performance: 297.656 0.081 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 @@ -157701,9 +157677,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.9 +76: Time: 0.002 0.002 97.8 76: (ns/day) (hour/ns) -76: Performance: 670.285 0.036 +76: Performance: 646.035 0.037 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 @@ -157766,9 +157742,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 98.0 +76: Time: 0.015 0.015 99.5 76: (ns/day) (hour/ns) -76: Performance: 626.459 0.038 +76: Performance: 100.293 0.239 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: @@ -157831,9 +157807,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.4 +76: Time: 0.002 0.002 97.8 76: (ns/day) (hour/ns) -76: Performance: 675.726 0.036 +76: Performance: 596.783 0.040 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: @@ -157896,12 +157872,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.6 +76: Time: 0.004 0.004 98.4 76: (ns/day) (hour/ns) -76: Performance: 673.731 0.036 +76: Performance: 393.724 0.061 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 (2929 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (4941 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]: @@ -157954,9 +157930,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.1 +76: Time: 0.012 0.012 99.4 76: (ns/day) (hour/ns) -76: Performance: 498.269 0.048 +76: Performance: 126.449 0.190 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 @@ -158008,9 +157984,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.6 +76: Time: 0.002 0.002 97.7 76: (ns/day) (hour/ns) -76: Performance: 658.676 0.036 +76: Performance: 588.798 0.041 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 @@ -158064,9 +158040,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 94.4 +76: Time: 0.002 0.002 97.9 76: (ns/day) (hour/ns) -76: Performance: 699.988 0.034 +76: Performance: 676.097 0.035 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 @@ -158121,9 +158097,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.1 +76: Time: 0.004 0.004 98.6 76: (ns/day) (hour/ns) -76: Performance: 479.610 0.050 +76: Performance: 352.638 0.068 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: @@ -158178,9 +158154,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.4 +76: Time: 0.005 0.005 98.8 76: (ns/day) (hour/ns) -76: Performance: 377.025 0.064 +76: Performance: 315.120 0.076 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: @@ -158235,18 +158211,18 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.8 +76: Time: 0.006 0.006 99.0 76: (ns/day) (hour/ns) -76: Performance: 624.933 0.038 +76: Performance: 226.509 0.106 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 (3154 ms) -76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (30258 ms total) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (5122 ms) +76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (48076 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 1 test suite ran. (30365 ms total) +76: [==========] 10 tests from 1 test suite ran. (48239 ms total) 76: [ PASSED ] 10 tests. -76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 30.39 sec +76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 48.30 sec test 77 Start 77: MdrunMpiCoordinationConstraintsTestsTwoRanks @@ -158317,18 +158293,22 @@ 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 61%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.9%. +77: Average load imbalance: 0.0%. +77: The balanceable part of the MD step is 43%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.0%. 77: 77: -77: NOTE: 25 % of the run time was spent communicating energies, +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: +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: 0.005 0.003 192.9 +77: Time: 1.776 0.920 193.1 77: (ns/day) (hour/ns) -77: Performance: 541.876 0.044 +77: Performance: 1.597 15.032 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 @@ -158388,19 +158368,19 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 5.1%. -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: 3.0%. +77: DLB was off during the run due to low measured imbalance. +77: Average load imbalance: 1.5%. +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: 0.9%. 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: 0.004 0.002 192.1 +77: Time: 0.005 0.003 192.4 77: (ns/day) (hour/ns) -77: Performance: 633.545 0.038 +77: Performance: 567.274 0.042 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 @@ -158471,18 +158451,18 @@ 77: 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 53%, 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: 0.9%. +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: 0.5%. 77: 77: -77: NOTE: 27 % of the run time was spent communicating energies, +77: NOTE: 45 % 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: 0.004 0.002 191.0 +77: Time: 0.021 0.010 197.8 77: (ns/day) (hour/ns) -77: Performance: 720.579 0.033 +77: Performance: 140.717 0.171 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 @@ -158554,18 +158534,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.5%. -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: 0.8%. +77: Average load imbalance: 3.6%. +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: 1.9%. 77: 77: -77: NOTE: 31 % 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: 0.005 0.002 191.5 +77: Time: 0.005 0.002 192.1 77: (ns/day) (hour/ns) -77: Performance: 612.263 0.039 +77: Performance: 605.107 0.040 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: @@ -158637,23 +158617,18 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 13.8%. -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: 6.8%. +77: Average load imbalance: 4.0%. +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: 2.1%. 77: -77: NOTE: 6.8 % 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: 25 % of the run time was spent communicating energies, +77: NOTE: 28 % 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 0.002 192.4 +77: Time: 0.005 0.003 191.5 77: (ns/day) (hour/ns) -77: Performance: 598.697 0.040 +77: Performance: 558.000 0.043 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: @@ -158724,22 +158699,22 @@ 77: 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 51%, 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: 2.5%. +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: 1.4%. 77: 77: -77: NOTE: 26 % of the run time was spent communicating energies, +77: NOTE: 28 % 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 0.003 192.7 +77: Time: 0.005 0.002 191.2 77: (ns/day) (hour/ns) -77: Performance: 580.230 0.041 +77: Performance: 616.029 0.039 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 (3303 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (6404 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]: @@ -158801,18 +158776,18 @@ 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 62%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.7%. +77: Average load imbalance: 1.8%. +77: The balanceable part of the MD step is 8%, 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: 25 % of the run time was spent communicating energies, +77: NOTE: 90 % 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: 0.006 0.003 192.9 +77: Time: 0.071 0.036 198.9 77: (ns/day) (hour/ns) -77: Performance: 509.624 0.047 +77: Performance: 41.043 0.585 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 @@ -158873,18 +158848,22 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.2%. -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: 0.1%. +77: Average load imbalance: 0.1%. +77: The balanceable part of the MD step is 46%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.0%. 77: 77: -77: NOTE: 27 % of the run time was spent communicating energies, +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: 40 % 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: 0.004 0.002 192.0 +77: Time: 1.488 0.760 195.8 77: (ns/day) (hour/ns) -77: Performance: 680.729 0.035 +77: Performance: 1.933 12.415 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 @@ -158946,19 +158925,19 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.1%. -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: 0.6%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 5.1%. +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: 2.9%. 77: 77: -77: NOTE: 28 % 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: 0.004 0.002 191.0 +77: Time: 0.005 0.002 190.0 77: (ns/day) (hour/ns) -77: Performance: 752.531 0.032 +77: Performance: 607.105 0.040 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 @@ -159021,19 +159000,19 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 4.7%. -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: 2.6%. +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 56%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.4%. 77: 77: -77: NOTE: 29 % 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: 0.004 0.002 191.4 +77: Time: 0.005 0.015 35.7 77: (ns/day) (hour/ns) -77: Performance: 726.528 0.033 +77: Performance: 98.582 0.243 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: @@ -159097,18 +159076,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.4%. -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: 0.3%. +77: Average load imbalance: 2.3%. +77: The balanceable part of the MD step is 27%, 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: 30 % 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: 0.004 0.002 190.9 +77: Time: 0.009 0.004 194.2 77: (ns/day) (hour/ns) -77: Performance: 685.768 0.035 +77: Performance: 327.639 0.073 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: @@ -159172,21 +159151,21 @@ 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 57%, 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: 2.8%. +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: 1.7%. 77: 77: 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: 0.004 0.002 191.9 +77: Time: 0.004 0.002 191.4 77: (ns/day) (hour/ns) -77: Performance: 671.198 0.036 +77: Performance: 681.972 0.035 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 (2802 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (6723 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]: @@ -159242,9 +159221,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 193.2 +77: Time: 0.012 0.006 195.9 77: (ns/day) (hour/ns) -77: Performance: 565.737 0.042 +77: Performance: 237.581 0.101 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 @@ -159302,9 +159281,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 192.0 +77: Time: 0.005 0.003 191.5 77: (ns/day) (hour/ns) -77: Performance: 717.725 0.033 +77: Performance: 578.324 0.041 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 @@ -159368,13 +159347,10 @@ 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: 0.003 0.002 191.3 +77: Time: 0.003 0.002 191.1 77: (ns/day) (hour/ns) -77: Performance: 811.566 0.030 +77: Performance: 808.583 0.030 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 @@ -159443,9 +159419,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 191.1 +77: Time: 0.004 0.002 192.2 77: (ns/day) (hour/ns) -77: Performance: 730.621 0.033 +77: Performance: 634.524 0.038 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: @@ -159510,13 +159486,13 @@ 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: 0.004 0.002 191.0 +77: Time: 0.005 0.002 191.9 77: (ns/day) (hour/ns) -77: Performance: 677.398 0.035 +77: Performance: 606.208 0.040 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: @@ -159585,12 +159561,12 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 190.5 +77: Time: 0.005 0.002 191.2 77: (ns/day) (hour/ns) -77: Performance: 701.582 0.034 +77: Performance: 599.105 0.040 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 (2886 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4236 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]: @@ -159646,9 +159622,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 193.3 +77: Time: 0.025 0.012 197.6 77: (ns/day) (hour/ns) -77: Performance: 537.738 0.045 +77: Performance: 117.856 0.204 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 @@ -159706,9 +159682,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 191.2 +77: Time: 0.005 0.003 192.6 77: (ns/day) (hour/ns) -77: Performance: 702.182 0.034 +77: Performance: 521.819 0.046 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 @@ -159764,13 +159740,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 10 % 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: 0.004 0.002 191.3 +77: Time: 0.005 0.002 189.5 77: (ns/day) (hour/ns) -77: Performance: 788.859 0.030 +77: Performance: 591.313 0.041 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 @@ -159828,9 +159804,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 191.7 +77: Time: 0.005 0.003 191.5 77: (ns/day) (hour/ns) -77: Performance: 673.804 0.036 +77: Performance: 571.882 0.042 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: @@ -159888,9 +159864,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 191.3 +77: Time: 0.004 0.002 190.9 77: (ns/day) (hour/ns) -77: Performance: 695.170 0.035 +77: Performance: 708.644 0.034 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: @@ -159947,16 +159923,13 @@ 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: 0.004 0.002 190.7 +77: Time: 0.005 0.002 190.8 77: (ns/day) (hour/ns) -77: Performance: 701.702 0.034 +77: Performance: 610.201 0.039 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 (2781 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4274 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]: @@ -160011,13 +159984,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % of the run time was spent communicating energies, +77: NOTE: 15 % 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 0.003 193.1 +77: Time: 0.019 0.010 196.9 77: (ns/day) (hour/ns) -77: Performance: 545.065 0.044 +77: Performance: 148.546 0.162 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 @@ -160071,13 +160044,10 @@ 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: 0.004 0.002 192.1 +77: Time: 0.004 0.002 192.4 77: (ns/day) (hour/ns) -77: Performance: 734.804 0.033 +77: Performance: 667.960 0.036 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 @@ -160133,13 +160103,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % 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: 0.004 0.002 190.2 +77: Time: 0.005 0.003 191.0 77: (ns/day) (hour/ns) -77: Performance: 680.165 0.035 +77: Performance: 531.154 0.045 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 @@ -160196,13 +160166,10 @@ 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: 0.005 0.002 190.7 +77: Time: 0.005 0.003 191.7 77: (ns/day) (hour/ns) -77: Performance: 607.284 0.040 +77: Performance: 566.856 0.042 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: @@ -160260,9 +160227,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 190.3 +77: Time: 0.004 0.002 191.3 77: (ns/day) (hour/ns) -77: Performance: 632.472 0.038 +77: Performance: 681.293 0.035 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: @@ -160319,16 +160286,13 @@ 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: 0.004 0.002 190.0 +77: Time: 0.005 0.002 190.6 77: (ns/day) (hour/ns) -77: Performance: 685.806 0.035 +77: Performance: 588.095 0.041 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 (2858 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4937 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]: @@ -160384,9 +160348,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 193.6 +77: Time: 0.010 0.005 195.6 77: (ns/day) (hour/ns) -77: Performance: 498.309 0.048 +77: Performance: 292.470 0.082 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 @@ -160440,10 +160404,13 @@ 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: 0.005 0.003 194.9 +77: Time: 0.006 0.015 38.8 77: (ns/day) (hour/ns) -77: Performance: 520.496 0.046 +77: Performance: 97.597 0.246 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 @@ -160507,13 +160474,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % 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: 0.004 0.002 193.2 +77: Time: 0.004 0.002 193.4 77: (ns/day) (hour/ns) -77: Performance: 787.900 0.030 +77: Performance: 641.461 0.037 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 @@ -160579,9 +160546,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 191.8 +77: Time: 0.005 0.003 192.1 77: (ns/day) (hour/ns) -77: Performance: 717.140 0.033 +77: Performance: 570.135 0.042 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: @@ -160647,9 +160614,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 193.1 +77: Time: 0.011 0.005 196.2 77: (ns/day) (hour/ns) -77: Performance: 759.629 0.032 +77: Performance: 269.598 0.089 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: @@ -160715,12 +160682,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 193.0 +77: Time: 0.005 0.003 192.5 77: (ns/day) (hour/ns) -77: Performance: 771.328 0.031 +77: Performance: 551.308 0.044 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 (2800 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (5882 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]: @@ -160776,9 +160743,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 194.2 +77: Time: 0.007 0.004 193.8 77: (ns/day) (hour/ns) -77: Performance: 484.704 0.050 +77: Performance: 387.959 0.062 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 @@ -160833,9 +160800,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.002 192.1 +77: Time: 0.031 0.016 198.4 77: (ns/day) (hour/ns) -77: Performance: 589.446 0.041 +77: Performance: 93.270 0.257 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 @@ -160891,13 +160858,10 @@ 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: 0.004 0.002 193.3 +77: Time: 0.005 0.003 192.7 77: (ns/day) (hour/ns) -77: Performance: 756.504 0.032 +77: Performance: 554.459 0.043 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 @@ -160955,9 +160919,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.002 192.1 +77: Time: 0.013 0.011 118.0 77: (ns/day) (hour/ns) -77: Performance: 587.843 0.041 +77: Performance: 132.658 0.181 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: @@ -161014,13 +160978,10 @@ 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: 0.004 0.002 192.0 +77: Time: 0.005 0.003 191.4 77: (ns/day) (hour/ns) -77: Performance: 632.375 0.038 +77: Performance: 542.855 0.044 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: @@ -161077,16 +161038,13 @@ 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: 0.005 0.002 191.7 +77: Time: 0.005 0.003 191.6 77: (ns/day) (hour/ns) -77: Performance: 604.869 0.040 +77: Performance: 516.222 0.046 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 (2790 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4406 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]: @@ -161148,18 +161106,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.1%. -77: The balanceable part of the MD step is 68%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.1%. +77: Average load imbalance: 1.4%. +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: 0.9%. 77: 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: 0.007 0.003 192.8 +77: Time: 0.009 0.005 192.5 77: (ns/day) (hour/ns) -77: Performance: 428.623 0.056 +77: Performance: 322.620 0.074 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 @@ -161219,19 +161177,19 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 5.4%. -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: 3.5%. +77: DLB was off during the run due to low measured imbalance. +77: Average load imbalance: 1.3%. +77: The balanceable part of the MD step is 69%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.9%. 77: 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: 0.006 0.003 191.2 +77: Time: 0.009 0.005 192.5 77: (ns/day) (hour/ns) -77: Performance: 477.251 0.050 +77: Performance: 308.076 0.078 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 @@ -161301,16 +161259,16 @@ 77: 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 63%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.0%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 8.2%. +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: 4.9%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 190.7 +77: Time: 0.031 0.016 197.4 77: (ns/day) (hour/ns) -77: Performance: 547.073 0.044 +77: Performance: 92.415 0.260 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 @@ -161382,15 +161340,15 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 7.3%. -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: 4.4%. +77: Average load imbalance: 8.0%. +77: The balanceable part of the MD step is 35%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 2.8%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 192.1 +77: Time: 0.008 0.004 194.7 77: (ns/day) (hour/ns) -77: Performance: 459.471 0.052 +77: Performance: 360.279 0.067 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: @@ -161461,16 +161419,16 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.7%. -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: 0.4%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 6.6%. +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: 3.9%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 190.8 +77: Time: 0.006 0.003 193.1 77: (ns/day) (hour/ns) -77: Performance: 520.167 0.046 +77: Performance: 505.713 0.047 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: @@ -161542,18 +161500,18 @@ 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 63%, 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: 1.1%. +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: 0.7%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 190.9 +77: Time: 0.007 0.005 128.0 77: (ns/day) (hour/ns) -77: Performance: 540.379 0.044 +77: Performance: 283.467 0.085 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 (2955 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (5169 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]: @@ -161608,13 +161566,10 @@ 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: 0.008 0.004 192.0 +77: Time: 0.012 0.006 194.7 77: (ns/day) (hour/ns) -77: Performance: 370.674 0.065 +77: Performance: 241.924 0.099 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 @@ -161668,13 +161623,10 @@ 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: 0.006 0.003 189.6 +77: Time: 0.009 0.007 120.6 77: (ns/day) (hour/ns) -77: Performance: 468.166 0.051 +77: Performance: 203.858 0.118 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 @@ -161738,13 +161690,13 @@ 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: 0.006 0.003 189.3 +77: Time: 0.006 0.003 191.1 77: (ns/day) (hour/ns) -77: Performance: 504.615 0.048 +77: Performance: 495.862 0.048 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 @@ -161809,13 +161761,13 @@ 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: 0.006 0.003 190.5 +77: Time: 0.007 0.004 192.6 77: (ns/day) (hour/ns) -77: Performance: 495.643 0.048 +77: Performance: 404.584 0.059 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: @@ -161880,13 +161832,10 @@ 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: 0.006 0.003 191.0 +77: Time: 0.006 0.021 29.2 77: (ns/day) (hour/ns) -77: Performance: 484.704 0.050 +77: Performance: 69.184 0.347 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: @@ -161951,16 +161900,16 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % 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: 0.006 0.003 190.2 +77: Time: 0.007 0.004 190.0 77: (ns/day) (hour/ns) -77: Performance: 454.959 0.053 +77: Performance: 388.032 0.062 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 (2803 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (4148 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]: @@ -162015,13 +161964,13 @@ 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: 0.007 0.004 191.3 +77: Time: 0.010 0.005 192.4 77: (ns/day) (hour/ns) -77: Performance: 403.563 0.059 +77: Performance: 292.644 0.082 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 @@ -162075,13 +162024,10 @@ 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: 0.006 0.003 191.1 +77: Time: 0.020 0.010 196.2 77: (ns/day) (hour/ns) -77: Performance: 493.598 0.049 +77: Performance: 142.539 0.168 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 @@ -162137,13 +162083,10 @@ 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: 0.005 0.003 189.2 +77: Time: 0.005 0.003 190.6 77: (ns/day) (hour/ns) -77: Performance: 515.208 0.047 +77: Performance: 536.053 0.045 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 @@ -162200,13 +162143,10 @@ 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: 0.006 0.003 189.4 +77: Time: 0.006 0.003 190.3 77: (ns/day) (hour/ns) -77: Performance: 485.220 0.049 +77: Performance: 504.656 0.048 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: @@ -162263,13 +162203,10 @@ 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: 0.006 0.003 190.3 +77: Time: 0.025 0.013 196.8 77: (ns/day) (hour/ns) -77: Performance: 463.900 0.052 +77: Performance: 117.203 0.205 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: @@ -162330,18 +162267,18 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.004 191.5 +77: Time: 0.008 0.004 192.0 77: (ns/day) (hour/ns) -77: Performance: 387.910 0.062 +77: Performance: 354.587 0.068 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 (2916 ms) -77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (28899 ms total) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (5544 ms) +77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (51728 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 10 tests from 1 test suite ran. (28991 ms total) +77: [==========] 10 tests from 1 test suite ran. (51867 ms total) 77: [ PASSED ] 10 tests. -77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 29.02 sec +77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 51.91 sec test 78 Start 78: MdrunFEPTests @@ -162397,7 +162334,7 @@ 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 2138554170 +78: Setting the LD random seed to 1575477166 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -162436,13 +162373,13 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.141 0.071 199.7 +78: Time: 0.790 0.395 199.9 78: (ns/day) (hour/ns) -78: Performance: 25.625 0.937 +78: Performance: 4.591 5.228 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 (261 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (952 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]: @@ -162489,7 +162426,7 @@ 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 -881347417 +78: Setting the LD random seed to -25231378 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -162528,12 +162465,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.130 0.065 199.6 +78: Time: 0.737 0.369 199.9 78: (ns/day) (hour/ns) -78: Performance: 27.959 0.858 +78: Performance: 4.920 4.878 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 (111 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (519 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]: @@ -162588,7 +162525,7 @@ 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 -1143047173 +78: Setting the LD random seed to -125837809 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -162627,12 +162564,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.085 0.043 199.3 +78: Time: 0.525 0.263 199.9 78: (ns/day) (hour/ns) -78: Performance: 42.302 0.567 +78: Performance: 6.907 3.475 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 (85 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (414 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]: @@ -162684,7 +162621,7 @@ 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 -1073956149 +78: Setting the LD random seed to 1332715518 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -162723,11 +162660,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.588 0.294 199.9 +78: Time: 3.457 1.729 200.0 78: (ns/day) (hour/ns) -78: Performance: 29.671 0.809 +78: Performance: 5.048 4.755 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 (339 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 (1876 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]: @@ -162809,7 +162746,7 @@ 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 1563123192 +78: Setting the LD random seed to -1077977539 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -162846,12 +162783,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.213 0.107 199.7 +78: Time: 1.225 0.612 200.0 78: (ns/day) (hour/ns) -78: Performance: 16.996 1.412 +78: Performance: 2.962 8.102 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 (148 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (761 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]: @@ -162939,7 +162876,7 @@ 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 -75630657 +78: Setting the LD random seed to -2097665 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -162976,12 +162913,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.209 0.105 199.8 +78: Time: 1.354 0.677 200.0 78: (ns/day) (hour/ns) -78: Performance: 17.301 1.387 +78: Performance: 2.679 8.960 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 (149 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (823 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]: @@ -163023,7 +162960,7 @@ 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 -282198017 +78: Setting the LD random seed to -1287656705 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -163060,12 +162997,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.048 0.024 199.0 +78: Time: 0.172 0.086 199.7 78: (ns/day) (hour/ns) -78: Performance: 74.521 0.322 +78: Performance: 21.035 1.141 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 (62 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (238 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]: @@ -163105,12 +163042,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.045 0.023 198.9 +78: Time: 0.232 0.116 199.8 78: (ns/day) (hour/ns) -78: Performance: 79.547 0.302 +78: Performance: 15.604 1.538 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 -979502089 +78: Setting the LD random seed to -270074009 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -163143,7 +163080,7 @@ 78: Estimate for the relative computational load of the PME mesh part: 0.86 78: 78: This run will generate roughly 0 Mb of data -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (60 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (266 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]: @@ -163193,7 +163130,7 @@ 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 -67245589 +78: Setting the LD random seed to -1350573321 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -163230,12 +163167,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.117 0.059 199.7 +78: Time: 0.428 0.214 199.9 78: (ns/day) (hour/ns) -78: Performance: 30.893 0.777 +78: Performance: 8.466 2.835 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 (100 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (284 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]: @@ -163285,7 +163222,7 @@ 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 -140066931 +78: Setting the LD random seed to 2136964799 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -163322,18 +163259,18 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.057 0.029 199.3 +78: Time: 0.148 0.074 199.6 78: (ns/day) (hour/ns) -78: Performance: 63.298 0.379 +78: Performance: 24.552 0.978 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 (64 ms) -78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (1391 ms total) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (131 ms) +78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (6280 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 10 tests from 1 test suite ran. (1435 ms total) +78: [==========] 10 tests from 1 test suite ran. (6452 ms total) 78: [ PASSED ] 10 tests. -78/81 Test #78: MdrunFEPTests .................................. Passed 1.46 sec +78/81 Test #78: MdrunFEPTests .................................. Passed 6.51 sec test 79 Start 79: MdrunPullTests @@ -163390,15 +163327,15 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 12 % of the run time was spent in pair search, +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: 0.050 0.025 199.3 +79: Time: 0.124 0.062 199.6 79: (ns/day) (hour/ns) -79: Performance: 72.276 0.332 +79: Performance: 29.302 0.819 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 (549 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 (819 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -163446,15 +163383,12 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 11 % 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: 0.051 0.026 199.3 +79: Time: 0.287 0.144 199.8 79: (ns/day) (hour/ns) -79: Performance: 70.304 0.341 +79: Performance: 12.611 1.903 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 (516 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 (793 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -163505,15 +163439,12 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 11 % 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: 0.051 0.026 199.3 +79: Time: 0.111 0.056 199.6 79: (ns/day) (hour/ns) -79: Performance: 70.647 0.340 +79: Performance: 32.643 0.735 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 (498 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 (859 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -163563,21 +163494,18 @@ 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: 0.053 0.026 199.3 +79: Time: 0.113 0.057 199.6 79: (ns/day) (hour/ns) -79: Performance: 68.609 0.350 +79: Performance: 31.935 0.752 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 (506 ms) -79: [----------] 4 tests from PullTest/PullIntegrationTest (2070 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 (625 ms) +79: [----------] 4 tests from PullTest/PullIntegrationTest (3098 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 4 tests from 1 test suite ran. (2133 ms total) +79: [==========] 4 tests from 1 test suite ran. (3253 ms total) 79: [ PASSED ] 4 tests. -79/81 Test #79: MdrunPullTests ................................. Passed 2.16 sec +79/81 Test #79: MdrunPullTests ................................. Passed 3.32 sec test 80 Start 80: MdrunSimulatorComparison @@ -163638,10 +163566,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 59 % 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: 0.008 0.004 198.2 +80: Time: 0.096 0.048 199.8 80: (ns/day) (hour/ns) -80: Performance: 367.052 0.065 +80: Performance: 30.549 0.786 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -163660,15 +163591,15 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 194.3 +80: Time: 0.113 0.057 199.6 80: (ns/day) (hour/ns) -80: Performance: 602.680 0.040 +80: Performance: 25.853 0.928 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (17 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (145 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]: @@ -163729,9 +163660,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 196.5 +80: Time: 0.005 0.002 196.3 80: (ns/day) (hour/ns) -80: Performance: 593.506 0.040 +80: Performance: 590.491 0.041 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -163750,14 +163681,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 190.8 +80: Time: 0.005 0.002 192.8 80: (ns/day) (hour/ns) -80: Performance: 672.774 0.036 +80: Performance: 603.093 0.040 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (15 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (66 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -163810,9 +163741,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 195.0 +80: Time: 0.005 0.002 196.0 80: (ns/day) (hour/ns) -80: Performance: 571.537 0.042 +80: Performance: 587.899 0.041 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -163832,14 +163763,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 193.7 +80: Time: 0.004 0.002 192.2 80: (ns/day) (hour/ns) -80: Performance: 541.734 0.044 +80: Performance: 631.402 0.038 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (15 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (78 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]: @@ -163896,9 +163827,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 196.1 +80: Time: 0.044 0.022 199.5 80: (ns/day) (hour/ns) -80: Performance: 603.566 0.040 +80: Performance: 65.899 0.364 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -163918,14 +163849,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.2 +80: Time: 0.017 0.009 189.5 80: (ns/day) (hour/ns) -80: Performance: 698.797 0.034 +80: Performance: 164.836 0.146 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (77 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]: @@ -163972,9 +163903,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 196.1 +80: Time: 0.007 0.003 195.2 80: (ns/day) (hour/ns) -80: Performance: 569.582 0.042 +80: Performance: 431.263 0.056 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -163994,14 +163925,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 192.9 +80: Time: 0.005 0.002 192.0 80: (ns/day) (hour/ns) -80: Performance: 656.500 0.037 +80: Performance: 620.465 0.039 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (15 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (24 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -164060,9 +163991,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 196.1 +80: Time: 0.005 0.003 195.6 80: (ns/day) (hour/ns) -80: Performance: 617.727 0.039 +80: Performance: 568.740 0.042 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164082,14 +164013,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.8 +80: Time: 0.004 0.002 193.5 80: (ns/day) (hour/ns) -80: Performance: 743.136 0.032 +80: Performance: 645.088 0.037 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (20 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]: @@ -164152,9 +164083,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.7 +80: Time: 0.009 0.005 197.4 80: (ns/day) (hour/ns) -80: Performance: 642.063 0.037 +80: Performance: 319.715 0.075 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164174,14 +164105,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 192.0 +80: Time: 0.008 0.004 195.4 80: (ns/day) (hour/ns) -80: Performance: 700.545 0.034 +80: Performance: 366.266 0.066 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (22 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]: @@ -164236,9 +164167,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 196.4 +80: Time: 0.005 0.003 196.0 80: (ns/day) (hour/ns) -80: Performance: 811.886 0.030 +80: Performance: 547.025 0.044 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164258,14 +164189,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 194.5 +80: Time: 0.013 0.006 196.9 80: (ns/day) (hour/ns) -80: Performance: 829.151 0.029 +80: Performance: 227.976 0.105 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (10 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (22 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -164314,9 +164245,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 196.7 +80: Time: 0.007 0.004 196.0 80: (ns/day) (hour/ns) -80: Performance: 553.911 0.043 +80: Performance: 384.604 0.062 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164335,15 +164266,18 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 37 % 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: 0.004 0.002 194.8 +80: Time: 0.008 0.004 195.2 80: (ns/day) (hour/ns) -80: Performance: 771.617 0.031 +80: Performance: 379.300 0.063 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (12 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (21 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]: @@ -164390,9 +164324,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 196.1 +80: Time: 0.007 0.004 196.4 80: (ns/day) (hour/ns) -80: Performance: 701.662 0.034 +80: Performance: 394.859 0.061 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164412,14 +164346,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.3 +80: Time: 0.007 0.003 194.8 80: (ns/day) (hour/ns) -80: Performance: 750.743 0.032 +80: Performance: 439.540 0.055 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (11 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (21 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -164468,9 +164402,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 196.6 +80: Time: 0.006 0.003 196.3 80: (ns/day) (hour/ns) -80: Performance: 707.626 0.034 +80: Performance: 509.603 0.047 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164490,14 +164424,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.7 +80: Time: 0.007 0.003 194.4 80: (ns/day) (hour/ns) -80: Performance: 747.373 0.032 +80: Performance: 429.429 0.056 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (11 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (21 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]: @@ -164544,9 +164478,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 196.1 +80: Time: 0.008 0.004 196.7 80: (ns/day) (hour/ns) -80: Performance: 538.466 0.045 +80: Performance: 349.161 0.069 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164566,14 +164500,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.2 +80: Time: 0.005 0.003 192.6 80: (ns/day) (hour/ns) -80: Performance: 649.646 0.037 +80: Performance: 557.823 0.043 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (13 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (21 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -164628,9 +164562,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 196.6 +80: Time: 0.009 0.004 197.3 80: (ns/day) (hour/ns) -80: Performance: 783.990 0.031 +80: Performance: 336.442 0.071 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164650,14 +164584,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.1 +80: Time: 0.008 0.004 195.1 80: (ns/day) (hour/ns) -80: Performance: 780.909 0.031 +80: Performance: 373.460 0.064 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (11 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (22 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]: @@ -164720,9 +164654,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 196.3 +80: Time: 0.006 0.003 193.7 80: (ns/day) (hour/ns) -80: Performance: 716.598 0.033 +80: Performance: 512.017 0.047 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164742,14 +164676,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.3 +80: Time: 0.005 0.002 193.0 80: (ns/day) (hour/ns) -80: Performance: 761.507 0.032 +80: Performance: 602.267 0.040 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (13 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (21 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]: @@ -164802,9 +164736,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.6 +80: Time: 0.008 0.004 196.7 80: (ns/day) (hour/ns) -80: Performance: 709.828 0.034 +80: Performance: 370.451 0.065 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164824,14 +164758,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 190.9 +80: Time: 0.004 0.002 192.7 80: (ns/day) (hour/ns) -80: Performance: 771.424 0.031 +80: Performance: 685.729 0.035 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (12 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (20 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -164890,9 +164824,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 197.0 +80: Time: 0.005 0.003 196.0 80: (ns/day) (hour/ns) -80: Performance: 571.590 0.042 +80: Performance: 523.949 0.046 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -164912,14 +164846,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.0 +80: Time: 0.006 0.003 192.5 80: (ns/day) (hour/ns) -80: Performance: 763.111 0.031 +80: Performance: 512.103 0.047 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (13 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (23 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]: @@ -164984,9 +164918,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 196.1 +80: Time: 0.005 0.003 194.4 80: (ns/day) (hour/ns) -80: Performance: 625.441 0.038 +80: Performance: 543.550 0.044 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165006,14 +164940,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.1 +80: Time: 0.015 0.007 197.7 80: (ns/day) (hour/ns) -80: Performance: 732.706 0.033 +80: Performance: 199.211 0.120 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (13 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (26 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]: @@ -165068,9 +165002,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 196.4 +80: Time: 0.006 0.003 195.7 80: (ns/day) (hour/ns) -80: Performance: 611.049 0.039 +80: Performance: 522.350 0.046 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165090,14 +165024,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.7 +80: Time: 0.008 0.004 195.8 80: (ns/day) (hour/ns) -80: Performance: 669.193 0.036 +80: Performance: 344.206 0.070 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (20 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -165161,9 +165095,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 197.4 +80: Time: 0.006 0.003 196.5 80: (ns/day) (hour/ns) -80: Performance: 627.991 0.038 +80: Performance: 481.899 0.050 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165182,14 +165116,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.3 +80: Time: 0.014 0.007 197.2 80: (ns/day) (hour/ns) -80: Performance: 669.193 0.036 +80: Performance: 210.475 0.114 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (499 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (1338 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]: @@ -165259,9 +165193,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 198.9 +80: Time: 0.033 0.016 198.5 80: (ns/day) (hour/ns) -80: Performance: 173.372 0.138 +80: Performance: 89.379 0.269 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165280,14 +165214,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 193.6 +80: Time: 0.023 0.012 194.2 80: (ns/day) (hour/ns) -80: Performance: 618.969 0.039 +80: Performance: 124.784 0.192 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (478 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (1313 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -165349,9 +165283,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.4 +80: Time: 0.034 0.017 199.2 80: (ns/day) (hour/ns) -80: Performance: 185.952 0.129 +80: Performance: 87.013 0.276 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165371,14 +165305,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.5 +80: Time: 0.018 0.009 197.8 80: (ns/day) (hour/ns) -80: Performance: 699.988 0.034 +80: Performance: 157.725 0.152 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (492 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (775 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]: @@ -165444,9 +165378,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 197.7 +80: Time: 0.005 0.003 196.2 80: (ns/day) (hour/ns) -80: Performance: 321.015 0.075 +80: Performance: 570.637 0.042 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165466,14 +165400,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.9 +80: Time: 0.005 0.002 193.9 80: (ns/day) (hour/ns) -80: Performance: 747.101 0.032 +80: Performance: 625.060 0.038 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (495 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (779 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]: @@ -165529,9 +165463,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.1 +80: Time: 0.016 0.008 198.4 80: (ns/day) (hour/ns) -80: Performance: 203.508 0.118 +80: Performance: 179.499 0.134 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165551,14 +165485,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.5 +80: Time: 0.004 0.002 193.0 80: (ns/day) (hour/ns) -80: Performance: 647.189 0.037 +80: Performance: 646.510 0.037 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (477 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (774 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -165626,9 +165560,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.9 +80: Time: 0.031 0.015 199.2 80: (ns/day) (hour/ns) -80: Performance: 205.765 0.117 +80: Performance: 95.555 0.251 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165648,14 +165582,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 192.7 +80: Time: 0.021 0.010 198.7 80: (ns/day) (hour/ns) -80: Performance: 622.282 0.039 +80: Performance: 141.097 0.170 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (495 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (577 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]: @@ -165727,9 +165661,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.2 +80: Time: 0.016 0.008 198.2 80: (ns/day) (hour/ns) -80: Performance: 221.453 0.108 +80: Performance: 179.478 0.134 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165749,14 +165683,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.0 +80: Time: 0.005 0.003 192.2 80: (ns/day) (hour/ns) -80: Performance: 659.946 0.036 +80: Performance: 568.740 0.042 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (492 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (844 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]: @@ -165820,9 +165754,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 198.0 +80: Time: 0.029 0.014 199.0 80: (ns/day) (hour/ns) -80: Performance: 216.290 0.111 +80: Performance: 102.174 0.235 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165842,14 +165776,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 194.9 +80: Time: 0.006 0.003 193.9 80: (ns/day) (hour/ns) -80: Performance: 537.761 0.045 +80: Performance: 443.943 0.054 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (544 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (653 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -165909,9 +165843,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.2 +80: Time: 0.048 0.024 199.1 80: (ns/day) (hour/ns) -80: Performance: 212.574 0.113 +80: Performance: 61.168 0.392 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -165931,14 +165865,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.4 +80: Time: 0.038 0.019 199.1 80: (ns/day) (hour/ns) -80: Performance: 670.504 0.036 +80: Performance: 77.103 0.311 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (513 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (982 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -165996,9 +165930,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 195.9 +80: Time: 0.016 0.008 197.9 80: (ns/day) (hour/ns) -80: Performance: 551.481 0.044 +80: Performance: 182.018 0.132 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166018,14 +165952,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 191.7 +80: Time: 0.005 0.003 192.5 80: (ns/day) (hour/ns) -80: Performance: 552.767 0.043 +80: Performance: 538.325 0.045 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (493 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (728 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -166091,9 +166025,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 196.3 +80: Time: 0.024 0.012 198.8 80: (ns/day) (hour/ns) -80: Performance: 630.304 0.038 +80: Performance: 120.763 0.199 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166113,14 +166047,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.3 +80: Time: 0.005 0.003 193.6 80: (ns/day) (hour/ns) -80: Performance: 705.762 0.034 +80: Performance: 550.988 0.044 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (492 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (1106 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]: @@ -166192,9 +166126,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 197.7 +80: Time: 0.022 0.011 198.6 80: (ns/day) (hour/ns) -80: Performance: 153.119 0.157 +80: Performance: 135.582 0.177 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166214,14 +166148,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.007 0.004 192.4 +80: Time: 0.005 0.003 193.1 80: (ns/day) (hour/ns) -80: Performance: 401.211 0.060 +80: Performance: 552.916 0.043 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (518 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (631 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]: @@ -166283,9 +166217,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.7 +80: Time: 0.005 0.003 196.1 80: (ns/day) (hour/ns) -80: Performance: 644.481 0.037 +80: Performance: 568.373 0.042 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166305,14 +166239,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.1 +80: Time: 0.012 0.006 195.8 80: (ns/day) (hour/ns) -80: Performance: 666.226 0.036 +80: Performance: 236.400 0.102 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (484 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (1267 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -166325,7 +166259,7 @@ 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 (6726 ms total) +80: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (12457 ms total) 80: 80: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -166378,9 +166312,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 192.9 +80: Time: 0.004 0.002 191.1 80: (ns/day) (hour/ns) -80: Performance: 997.667 0.024 +80: Performance: 640.661 0.037 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166398,15 +166332,18 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 63 % 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: 0.003 0.002 196.7 +80: Time: 0.077 0.039 199.7 80: (ns/day) (hour/ns) -80: Performance: 877.702 0.027 +80: Performance: 38.105 0.630 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (11 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (121 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]: @@ -166457,9 +166394,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.2 +80: Time: 0.004 0.002 191.4 80: (ns/day) (hour/ns) -80: Performance: 732.706 0.033 +80: Performance: 666.515 0.036 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166478,14 +166415,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 197.1 +80: Time: 0.013 0.007 197.8 80: (ns/day) (hour/ns) -80: Performance: 681.256 0.035 +80: Performance: 216.876 0.111 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (12 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (112 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]: @@ -166546,9 +166483,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 193.1 +80: Time: 0.004 0.002 191.2 80: (ns/day) (hour/ns) -80: Performance: 861.501 0.028 +80: Performance: 670.942 0.036 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166567,14 +166504,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.007 0.004 197.8 +80: Time: 0.006 0.003 196.7 80: (ns/day) (hour/ns) -80: Performance: 405.649 0.059 +80: Performance: 504.140 0.048 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (15 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (118 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -166623,9 +166560,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.1 +80: Time: 0.004 0.002 191.5 80: (ns/day) (hour/ns) -80: Performance: 789.617 0.030 +80: Performance: 700.944 0.034 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166645,14 +166582,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 195.9 +80: Time: 0.077 0.039 199.7 80: (ns/day) (hour/ns) -80: Performance: 571.749 0.042 +80: Performance: 37.867 0.634 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (70 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]: @@ -166699,9 +166636,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 189.0 +80: Time: 0.005 0.002 191.5 80: (ns/day) (hour/ns) -80: Performance: 662.714 0.036 +80: Performance: 615.014 0.039 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166721,14 +166658,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 195.6 +80: Time: 0.045 0.023 199.3 80: (ns/day) (hour/ns) -80: Performance: 617.975 0.039 +80: Performance: 64.663 0.371 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (15 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (126 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]: @@ -166785,9 +166722,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.5 +80: Time: 0.021 0.011 197.8 80: (ns/day) (hour/ns) -80: Performance: 688.181 0.035 +80: Performance: 138.534 0.173 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166807,14 +166744,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 195.2 +80: Time: 0.013 0.006 198.2 80: (ns/day) (hour/ns) -80: Performance: 594.480 0.040 +80: Performance: 229.453 0.105 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (62 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]: @@ -166861,9 +166798,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 193.0 +80: Time: 0.004 0.002 191.2 80: (ns/day) (hour/ns) -80: Performance: 715.682 0.034 +80: Performance: 715.101 0.034 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166883,14 +166820,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 196.0 +80: Time: 0.101 0.051 199.7 80: (ns/day) (hour/ns) -80: Performance: 658.394 0.036 +80: Performance: 29.028 0.827 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (109 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]: @@ -166945,9 +166882,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 193.6 +80: Time: 0.004 0.002 192.0 80: (ns/day) (hour/ns) -80: Performance: 995.089 0.024 +80: Performance: 667.887 0.036 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -166967,14 +166904,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 196.0 +80: Time: 0.022 0.011 198.3 80: (ns/day) (hour/ns) -80: Performance: 835.788 0.029 +80: Performance: 130.948 0.183 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (11 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (76 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]: @@ -167029,9 +166966,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 193.4 +80: Time: 0.067 0.034 199.3 80: (ns/day) (hour/ns) -80: Performance: 960.192 0.025 +80: Performance: 43.663 0.550 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167051,14 +166988,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 196.1 +80: Time: 0.030 0.015 199.0 80: (ns/day) (hour/ns) -80: Performance: 860.899 0.028 +80: Performance: 98.827 0.243 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (11 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (69 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]: @@ -167121,9 +167058,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 193.3 +80: Time: 0.021 0.010 198.1 80: (ns/day) (hour/ns) -80: Performance: 988.859 0.024 +80: Performance: 141.376 0.170 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167143,14 +167080,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.8 +80: Time: 0.025 0.012 198.9 80: (ns/day) (hour/ns) -80: Performance: 737.707 0.033 +80: Performance: 118.965 0.202 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (11 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (47 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]: @@ -167205,9 +167142,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 191.9 +80: Time: 0.004 0.002 191.8 80: (ns/day) (hour/ns) -80: Performance: 934.131 0.026 +80: Performance: 714.686 0.034 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167227,14 +167164,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.0 +80: Time: 0.005 0.003 195.3 80: (ns/day) (hour/ns) -80: Performance: 644.346 0.037 +80: Performance: 570.531 0.042 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (12 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (77 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]: @@ -167285,9 +167222,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.2 +80: Time: 0.004 0.002 191.0 80: (ns/day) (hour/ns) -80: Performance: 769.401 0.031 +80: Performance: 769.497 0.031 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167307,14 +167244,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.6 +80: Time: 0.015 0.008 198.2 80: (ns/day) (hour/ns) -80: Performance: 776.480 0.031 +80: Performance: 190.489 0.126 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (12 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (38 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]: @@ -167365,9 +167302,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 189.3 +80: Time: 0.037 0.018 199.0 80: (ns/day) (hour/ns) -80: Performance: 804.045 0.030 +80: Performance: 79.849 0.301 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167387,14 +167324,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.4 +80: Time: 0.005 0.003 195.8 80: (ns/day) (hour/ns) -80: Performance: 662.928 0.036 +80: Performance: 540.119 0.044 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (61 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]: @@ -167455,9 +167392,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 192.2 +80: Time: 0.004 0.002 193.0 80: (ns/day) (hour/ns) -80: Performance: 853.150 0.028 +80: Performance: 765.957 0.031 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167477,14 +167414,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 196.1 +80: Time: 0.045 0.023 199.4 80: (ns/day) (hour/ns) -80: Performance: 557.974 0.043 +80: Performance: 64.422 0.373 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (13 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (53 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]: @@ -167535,9 +167472,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 191.7 +80: Time: 0.004 0.002 191.4 80: (ns/day) (hour/ns) -80: Performance: 770.170 0.031 +80: Performance: 688.488 0.035 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167557,14 +167494,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.6 +80: Time: 0.005 0.003 195.6 80: (ns/day) (hour/ns) -80: Performance: 641.061 0.037 +80: Performance: 571.113 0.042 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (14 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (62 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]: @@ -167624,9 +167561,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.011 0.006 197.5 +80: Time: 0.004 0.002 193.0 80: (ns/day) (hour/ns) -80: Performance: 259.448 0.093 +80: Performance: 656.290 0.037 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167645,14 +167582,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.6 +80: Time: 0.006 0.003 197.3 80: (ns/day) (hour/ns) -80: Performance: 682.766 0.035 +80: Performance: 487.157 0.049 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (512 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (919 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]: @@ -167712,9 +167649,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 197.7 +80: Time: 0.010 0.005 196.1 80: (ns/day) (hour/ns) -80: Performance: 195.172 0.123 +80: Performance: 291.944 0.082 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167733,14 +167670,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 196.6 +80: Time: 0.005 0.003 196.8 80: (ns/day) (hour/ns) -80: Performance: 591.682 0.041 +80: Performance: 533.570 0.045 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (508 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (604 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]: @@ -167810,9 +167747,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.8 +80: Time: 0.026 0.013 198.2 80: (ns/day) (hour/ns) -80: Performance: 207.770 0.116 +80: Performance: 111.575 0.215 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167831,14 +167768,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 197.1 +80: Time: 0.006 0.003 197.1 80: (ns/day) (hour/ns) -80: Performance: 732.358 0.033 +80: Performance: 504.181 0.048 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (566 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (830 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -167896,9 +167833,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 197.0 +80: Time: 0.055 0.027 199.2 80: (ns/day) (hour/ns) -80: Performance: 230.639 0.104 +80: Performance: 53.525 0.448 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -167918,14 +167855,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 194.9 +80: Time: 0.006 0.003 196.3 80: (ns/day) (hour/ns) -80: Performance: 556.513 0.043 +80: Performance: 507.253 0.047 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (551 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (1273 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]: @@ -167981,9 +167918,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 196.9 +80: Time: 0.031 0.024 130.4 80: (ns/day) (hour/ns) -80: Performance: 278.156 0.086 +80: Performance: 61.830 0.388 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168003,14 +167940,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 195.8 +80: Time: 0.018 0.009 198.4 80: (ns/day) (hour/ns) -80: Performance: 554.110 0.043 +80: Performance: 163.065 0.147 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (584 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (1406 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]: @@ -168076,9 +168013,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.009 198.0 +80: Time: 0.014 0.007 196.9 80: (ns/day) (hour/ns) -80: Performance: 157.162 0.153 +80: Performance: 200.874 0.119 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168098,14 +168035,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.006 0.003 196.0 +80: Time: 0.022 0.011 198.8 80: (ns/day) (hour/ns) -80: Performance: 517.349 0.046 +80: Performance: 134.393 0.179 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (522 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (1102 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]: @@ -168161,9 +168098,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 196.7 +80: Time: 0.027 0.013 198.1 80: (ns/day) (hour/ns) -80: Performance: 336.442 0.071 +80: Performance: 109.000 0.220 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168183,14 +168120,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 196.1 +80: Time: 0.006 0.003 195.6 80: (ns/day) (hour/ns) -80: Performance: 677.733 0.035 +80: Performance: 494.192 0.049 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (546 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (649 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]: @@ -168254,9 +168191,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 196.3 +80: Time: 0.018 0.009 197.8 80: (ns/day) (hour/ns) -80: Performance: 299.888 0.080 +80: Performance: 157.689 0.152 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168278,12 +168215,12 @@ 80: Core t (s) Wall t (s) (%) 80: Time: 0.005 0.003 196.3 80: (ns/day) (hour/ns) -80: Performance: 572.759 0.042 +80: Performance: 541.734 0.044 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (498 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (636 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]: @@ -168347,9 +168284,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.7 +80: Time: 0.024 0.012 198.2 80: (ns/day) (hour/ns) -80: Performance: 202.498 0.119 +80: Performance: 122.154 0.196 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168369,14 +168306,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.002 195.7 +80: Time: 0.029 0.014 198.9 80: (ns/day) (hour/ns) -80: Performance: 614.155 0.039 +80: Performance: 101.747 0.236 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (486 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (961 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]: @@ -168448,9 +168385,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 197.1 +80: Time: 0.027 0.014 198.4 80: (ns/day) (hour/ns) -80: Performance: 311.456 0.077 +80: Performance: 107.050 0.224 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168470,14 +168407,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 196.4 +80: Time: 0.036 0.018 199.1 80: (ns/day) (hour/ns) -80: Performance: 750.194 0.032 +80: Performance: 81.419 0.295 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (482 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (833 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]: @@ -168541,9 +168478,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.007 0.004 196.6 +80: Time: 0.032 0.016 198.5 80: (ns/day) (hour/ns) -80: Performance: 400.377 0.060 +80: Performance: 92.151 0.260 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168562,15 +168499,18 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 58 % 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: 0.004 0.002 195.3 +80: Time: 0.015 0.007 198.4 80: (ns/day) (hour/ns) -80: Performance: 662.928 0.036 +80: Performance: 197.373 0.122 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (473 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (1010 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]: @@ -168630,9 +168570,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 196.8 +80: Time: 0.048 0.024 199.1 80: (ns/day) (hour/ns) -80: Performance: 286.966 0.084 +80: Performance: 61.390 0.391 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168651,15 +168591,18 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 59 % 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: 0.006 0.003 195.4 +80: Time: 0.014 0.007 198.1 80: (ns/day) (hour/ns) -80: Performance: 467.988 0.051 +80: Performance: 206.822 0.116 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (568 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (1392 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]: @@ -168719,9 +168662,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 195.9 +80: Time: 0.025 0.013 198.4 80: (ns/day) (hour/ns) -80: Performance: 298.666 0.080 +80: Performance: 114.971 0.209 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168741,14 +168684,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 196.1 +80: Time: 0.006 0.004 168.7 80: (ns/day) (hour/ns) -80: Performance: 526.862 0.046 +80: Performance: 416.904 0.058 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (564 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (696 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]: @@ -168818,9 +168761,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.2 +80: Time: 0.016 0.008 197.3 80: (ns/day) (hour/ns) -80: Performance: 248.622 0.097 +80: Performance: 178.754 0.134 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168840,14 +168783,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.006 0.003 195.7 +80: Time: 0.022 0.011 198.5 80: (ns/day) (hour/ns) -80: Performance: 521.421 0.046 +80: Performance: 130.657 0.184 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (563 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (685 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]: @@ -168907,9 +168850,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 196.5 +80: Time: 0.029 0.015 198.6 80: (ns/day) (hour/ns) -80: Performance: 250.136 0.096 +80: Performance: 100.036 0.240 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -168929,15 +168872,15 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.006 0.003 194.9 +80: Time: 0.011 0.006 197.7 80: (ns/day) (hour/ns) -80: Performance: 514.154 0.047 +80: Performance: 253.919 0.095 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (571 ms) -80: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (8201 ms total) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (1288 ms) +80: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (15500 ms total) 80: 80: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 80: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -168998,9 +168941,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.006 0.003 196.2 +80: Time: 0.006 0.003 196.6 80: (ns/day) (hour/ns) -80: Performance: 517.436 0.046 +80: Performance: 462.403 0.052 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -169019,15 +168962,15 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.005 0.003 192.2 +80: Time: 0.005 0.003 193.0 80: (ns/day) (hour/ns) -80: Performance: 578.134 0.042 +80: Performance: 522.173 0.046 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (20 ms) -80: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (20 ms total) +80: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (61 ms) +80: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (61 ms total) 80: 80: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -169087,13 +169030,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % 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: 0.007 0.004 194.9 +80: Time: 0.004 0.002 191.8 80: (ns/day) (hour/ns) -80: Performance: 414.827 0.058 +80: Performance: 645.291 0.037 80: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 80: log). 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) @@ -169112,20 +169052,20 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.006 0.003 196.1 +80: Time: 0.005 0.003 195.5 80: (ns/day) (hour/ns) -80: Performance: 509.645 0.047 +80: Performance: 524.440 0.046 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (22 ms) -80: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (22 ms total) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (52 ms) +80: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (53 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 94 tests from 4 test suites ran. (15280 ms total) +80: [==========] 94 tests from 4 test suites ran. (28697 ms total) 80: [ PASSED ] 94 tests. -80/81 Test #80: MdrunSimulatorComparison ....................... Passed 15.31 sec +80/81 Test #80: MdrunSimulatorComparison ....................... Passed 28.76 sec test 81 Start 81: MdrunVirtualSiteTests @@ -169192,24 +169132,24 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.9%. -81: The balanceable part of the MD step is 48%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.9%. +81: Average load imbalance: 2.2%. +81: The balanceable part of the MD step is 46%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.0%. 81: 81: -81: NOTE: 38 % of the run time was spent communicating energies, +81: NOTE: 45 % 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: 0.008 0.004 194.2 +81: Time: 0.026 0.013 198.0 81: (ns/day) (hour/ns) -81: Performance: 194.617 0.123 +81: Performance: 60.339 0.398 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 (105 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (140 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 @@ -169264,23 +169204,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 3.2%. -81: The balanceable part of the MD step is 48%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.6%. +81: Average load imbalance: 4.5%. +81: The balanceable part of the MD step is 49%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 2.2%. 81: 81: -81: NOTE: 32 % of the run time was spent communicating energies, +81: NOTE: 86 % 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: 0.006 0.003 192.3 +81: Time: 0.033 0.018 181.8 81: (ns/day) (hour/ns) -81: Performance: 268.978 0.089 +81: Performance: 42.666 0.563 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 (26 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (100 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]: @@ -169340,18 +169280,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 25 % 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: 0.005 0.003 192.6 +81: Time: 0.004 0.002 189.8 81: (ns/day) (hour/ns) -81: Performance: 273.672 0.088 +81: Performance: 333.622 0.072 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 (43 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (91 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]: @@ -169411,18 +169351,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % 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: 0.005 0.002 190.2 +81: Time: 0.004 0.002 188.2 81: (ns/day) (hour/ns) -81: Performance: 323.512 0.074 +81: Performance: 340.875 0.070 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 (23 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (96 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]: @@ -169482,18 +169422,15 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 33 % 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: 0.005 0.003 191.7 +81: Time: 0.030 0.015 198.2 81: (ns/day) (hour/ns) -81: Performance: 281.418 0.085 +81: Performance: 51.642 0.465 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 (19 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (82 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]: @@ -169561,14 +169498,14 @@ 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.002 190.7 +81: Time: 0.004 0.002 189.2 81: (ns/day) (hour/ns) -81: Performance: 342.019 0.070 +81: Performance: 332.313 0.072 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 (21 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (69 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]: @@ -169632,18 +169569,15 @@ 81: 81: Writing final coordinates. 81: -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: 0.004 0.002 189.8 +81: Time: 0.037 0.019 198.6 81: (ns/day) (hour/ns) -81: Performance: 344.876 0.070 +81: Performance: 41.745 0.575 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 (20 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (83 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]: @@ -169707,18 +169641,15 @@ 81: 81: Writing final coordinates. 81: -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: 0.005 0.002 190.0 +81: Time: 0.029 0.015 198.4 81: (ns/day) (hour/ns) -81: Performance: 316.634 0.076 +81: Performance: 52.830 0.454 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 (27 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (79 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]: @@ -169771,23 +169702,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.9%. -81: The balanceable part of the MD step is 52%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.5%. +81: Average load imbalance: 1.3%. +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: 0.6%. 81: 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 44 % 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: 0.006 0.003 192.3 +81: Time: 0.022 0.011 197.7 81: (ns/day) (hour/ns) -81: Performance: 268.889 0.089 +81: Performance: 70.553 0.340 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 (17 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (83 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 @@ -169851,18 +169782,15 @@ 81: 81: Writing final coordinates. 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: 0.005 0.003 185.5 +81: Time: 0.028 0.014 198.6 81: (ns/day) (hour/ns) -81: Performance: 305.197 0.079 +81: Performance: 54.931 0.437 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 (19 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (71 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]: @@ -169922,18 +169850,15 @@ 81: 81: Writing final coordinates. 81: -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: 0.004 0.002 189.2 +81: Time: 0.029 0.015 198.5 81: (ns/day) (hour/ns) -81: Performance: 367.969 0.065 +81: Performance: 53.492 0.449 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 (26 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (73 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -169995,18 +169920,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 26 % of the run time was spent communicating energies, +81: NOTE: 75 % 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: 0.005 0.002 192.1 +81: Time: 0.031 0.029 105.2 81: (ns/day) (hour/ns) -81: Performance: 315.638 0.076 +81: Performance: 26.422 0.908 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 (27 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (84 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]: @@ -170066,18 +169991,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 76 % 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: 0.005 0.003 190.1 +81: Time: 0.031 0.029 104.8 81: (ns/day) (hour/ns) -81: Performance: 279.548 0.086 +81: Performance: 26.572 0.903 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 (37 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (88 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -170139,18 +170064,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 76 % 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 0.002 192.6 +81: Time: 0.031 0.017 176.3 81: (ns/day) (hour/ns) -81: Performance: 428.045 0.056 +81: Performance: 44.858 0.535 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 (34 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (79 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]: @@ -170210,18 +170135,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 26 % of the run time was spent communicating energies, +81: NOTE: 76 % 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: 0.006 0.003 191.6 +81: Time: 0.030 0.029 104.3 81: (ns/day) (hour/ns) -81: Performance: 263.459 0.091 +81: Performance: 26.713 0.898 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 (30 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (84 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]: @@ -170281,18 +170206,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 75 % 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 0.002 191.2 +81: Time: 0.031 0.029 104.6 81: (ns/day) (hour/ns) -81: Performance: 381.863 0.063 +81: Performance: 26.648 0.901 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 (29 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (95 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -170364,18 +170289,15 @@ 81: 81: Writing final coordinates. 81: -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: 0.006 0.003 192.1 +81: Time: 0.029 0.014 198.7 81: (ns/day) (hour/ns) -81: Performance: 263.491 0.091 +81: Performance: 53.697 0.447 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 (53 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (83 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]: @@ -170435,18 +170357,18 @@ 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: 0.005 0.003 192.1 +81: Time: 0.004 0.002 191.0 81: (ns/day) (hour/ns) -81: Performance: 305.083 0.079 +81: Performance: 357.111 0.067 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 (19 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (67 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]: @@ -170506,18 +170428,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 24 % of the run time was spent communicating energies, +81: NOTE: 85 % 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: 0.006 0.003 193.1 +81: Time: 0.051 0.034 151.8 81: (ns/day) (hour/ns) -81: Performance: 251.096 0.096 +81: Performance: 23.113 1.038 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 (58 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (84 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -170530,27 +170452,27 @@ 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 (645 ms total) +81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1641 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 37 tests from 2 test suites ran. (749 ms total) +81: [==========] 37 tests from 2 test suites ran. (1817 ms total) 81: [ PASSED ] 37 tests. -81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 0.78 sec +81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 1.87 sec 100% tests passed, 0 tests failed out of 81 Label Time Summary: -GTest = 148.63 sec*proc (79 tests) -IntegrationTest = 52.53 sec*proc (23 tests) -MpiTest = 83.74 sec*proc (19 tests) -QuickGpuTest = 11.60 sec*proc (15 tests) -SlowTest = 88.95 sec*proc (13 tests) -UnitTest = 7.15 sec*proc (43 tests) +GTest = 265.00 sec*proc (79 tests) +IntegrationTest = 107.05 sec*proc (23 tests) +MpiTest = 148.02 sec*proc (19 tests) +QuickGpuTest = 21.28 sec*proc (15 tests) +SlowTest = 146.05 sec*proc (13 tests) +UnitTest = 11.90 sec*proc (43 tests) -Total Test time (real) = 148.84 sec +Total Test time (real) = 265.90 sec touch build-basic dh_testdir -/usr/bin/make -j16 -C build/mpi +/usr/bin/make -j15 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/mpi/CMakeFiles /build/reproducible-path/gromacs-2022.5/build/mpi//CMakeFiles/progress.marks @@ -170558,112 +170480,112 @@ 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 /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/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 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/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= 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 /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 -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]: 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 /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/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 /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/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/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs 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'/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 && /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 +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' +/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/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' /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' -make[3]: Leaving 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[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 -msse4.1 -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/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' -/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' -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 -msse4.1 -Wno-missing-field-initializers 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-Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse4.1 -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/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 -msse4.1 -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]: 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 -msse4.1 -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/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 -msse4.1 -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 -/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/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse4.1 -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' 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 -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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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -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 -msse4.1 -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 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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 -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 -msse4.1 -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 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'/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 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/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 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'/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 +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 -msse4.1 -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 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/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 -msse4.1 -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 -msse4.1 -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 -msse4.1 -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 -msse4.1 -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 && /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 -msse4.1 -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' -[ 2%] Built target thread_mpi -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/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 && /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' /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/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 -msse4.1 -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]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' 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/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/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 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-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 -msse4.1 -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 -msse4.1 -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 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 -msse4.1 -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 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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 && /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 -msse4.1 -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 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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT 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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 -msse4.1 -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 -msse4.1 -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 -msse4.1 -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 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 -msse4.1 -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/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/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 -msse4.1 -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 gmx_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -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' -[ 4%] Built target linearalgebra +[ 2%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 4%] Built target scanner +[ 4%] Built target linearalgebra make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 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 @@ -170724,7 +170646,6 @@ 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 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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/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 -msse4.1 -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/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 -msse4.1 -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 -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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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxassert.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/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined 73 | #define HWLOC_VERSION "2.8.0" @@ -170734,6 +170655,7 @@ /usr/include/x86_64-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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxassert.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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxomp.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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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/ikeyvaluetreeerror.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 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/init.cpp @@ -171487,7 +171409,6 @@ 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 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-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 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-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 -msse4.1 -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 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 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-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 -msse4.1 -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 -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 -msse4.1 -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 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: @@ -171501,6 +171422,7 @@ /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 -msse4.1 -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 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: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -171547,8 +171469,6 @@ /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 -msse4.1 -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/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 -msse4.1 -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 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] @@ -171567,7 +171487,7 @@ /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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 +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 -msse4.1 -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 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 = StateEnergyEntry]' 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] @@ -171595,6 +171515,8 @@ /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 = 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 -msse4.1 -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 +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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectionoptionmanager.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selelem.cpp @@ -171617,11 +171539,15 @@ 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' +/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' +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]: 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' @@ -171629,24 +171555,20 @@ 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 -msse4.1 -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 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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a 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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/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 -msse4.1 -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/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 -msse4.1 -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 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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/conversions.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 -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/convertGmxToNblib.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 -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/setup.cpp @@ -171656,17 +171578,17 @@ 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' /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/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' 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 +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' 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/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/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -171680,104 +171602,104 @@ 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 make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -j16 -C build/mpi-dp +/usr/bin/make -j15 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2022.5/build/mpi-dp//CMakeFiles/progress.marks /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 -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/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.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= -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/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 -msse4.1 -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/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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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/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/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/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_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 -msse4.1 -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 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]: 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/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/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' +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' -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/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/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 -msse4.1 -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 -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +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= +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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/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 -msse4.1 -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-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= +/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' 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 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-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 -msse4.1 -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 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 -msse4.1 -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 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/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 -msse4.1 -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 +/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-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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT 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/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 -msse4.1 -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 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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 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-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 -msse4.1 -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/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 -msse4.1 -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-dp' +[ 0%] Built target release-version-info +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 -msse4.1 -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/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-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 -msse4.1 -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 && /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 -msse4.1 -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/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 -msse4.1 -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-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 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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 -O3 -DNDEBUG -fPIC -msse4.1 -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/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 -msse4.1 -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 -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 && /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 -msse4.1 -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 -msse4.1 -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 -msse4.1 -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' +[ 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 -msse4.1 -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 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 -msse4.1 -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 -msse4.1 -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/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/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 -msse4.1 -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-dp' +[ 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 -msse4.1 -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 -msse4.1 -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 -msse4.1 -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 @@ -171854,7 +171776,6 @@ 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 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/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 -msse4.1 -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 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse4.1 -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 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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 -msse4.1 -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 -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 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-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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxassert.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" @@ -171864,6 +171785,7 @@ /usr/include/x86_64-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 -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxassert.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/gmxomp.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/ikeyvaluetreeerror.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/init.cpp @@ -172616,7 +172538,6 @@ 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 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/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 -msse4.1 -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-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 -msse4.1 -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-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 -msse4.1 -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 -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 -msse4.1 -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 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: @@ -172639,7 +172560,6 @@ /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 -msse4.1 -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 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] @@ -172649,6 +172569,7 @@ /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/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 -msse4.1 -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 = 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] @@ -172658,20 +172579,18 @@ /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 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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 -fPIC -msse4.1 -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/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 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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/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 -msse4.1 -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 +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 -msse4.1 -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 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: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] 1011 | _M_default_append(__new_size - size()); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ +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 -msse4.1 -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 /usr/include/c++/12/bits/vector.tcc: In function 'int do_cpte_nmatrix(XDR*, Enum, int, int, real**, FILE*) [with Enum = StateFepEntry]': /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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 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] @@ -172708,6 +172627,7 @@ /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 -msse4.1 -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 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] @@ -172717,6 +172637,8 @@ /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 = 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 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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 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 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CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectionoptionmanager.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 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-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selelem.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -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 @@ -172740,15 +172662,15 @@ /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= -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]: 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= 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' 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 +/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/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 -msse4.1 -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 -msse4.1 -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 @@ -172765,9 +172687,9 @@ 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 -msse4.1 -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/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 -msse4.1 -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 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 -msse4.1 -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/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 -msse4.1 -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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' [ 97%] Built target gmx +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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/conversions.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/convertGmxToNblib.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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/setup.cpp @@ -172783,13 +172705,13 @@ 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 /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-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/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/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 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2022.5/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' @@ -172801,7 +172723,7 @@ 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 make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -j16 -C build/mpi tests +/usr/bin/make -j15 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -172815,74 +172737,74 @@ 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/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/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/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' +/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/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 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' +/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/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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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/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.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 /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]: 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 CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build 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= +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' -/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' -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= +/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 && /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]: 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/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +[ 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/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 +/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/mpi' -/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/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.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/selection/CMakeFiles/scanner.dir/build'. -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/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' +[ 0%] Built target mdrun_objlib /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/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' -make[4]: Entering 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]: 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]: 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' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.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'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 0%] Built target mdrun_objlib 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' +[ 0%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 1%] Built target thread_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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 0%] Built target scanner -[ 1%] Built target thread_mpi -[ 1%] Built target lmfit_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 -[ 4%] Built target linearalgebra 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= -[ 4%] Built target release-version-info +[ 4%] Built target linearalgebra make[4]: 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 make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' @@ -172908,23 +172830,23 @@ 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]: 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' 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]: 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]: 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' -[ 63%] Built target argon-forces-integration [ 63%] Built target methane-water-integration +[ 63%] Built target argon-forces-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" cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgtest.so @@ -172982,114 +172904,102 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /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 -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-test.dir/DependInfo.cmake --color= /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-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/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_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/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_infrastructure.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/mpi' /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/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 /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_infrastructure.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/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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build 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= 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/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake --color= +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 -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/googletest/googlemock/include -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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/moduletest.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' -/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 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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-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/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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 CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/energyreader.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/mdlib/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests 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'/build/reproducible-path/gromacs-2022.5/build/mpi' -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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/physicalnodecommunicator_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 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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/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 +/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]: 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/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/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\" -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 -msse4.1 -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 -/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/mpi' -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/alignedallocator.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 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/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 -msse4.1 -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/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/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 +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 -msse4.1 -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 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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 -msse4.1 -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/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-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/densityfitting/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/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/alignedallocator.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/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/mpi' 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 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-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 -msse4.1 -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/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/awh_setup.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/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 /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 -msse4.1 -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 -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src 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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/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 -msse4.1 -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/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 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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 -msse4.1 -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 -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/densityfitting/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/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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 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/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/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/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake --color= -make[4]: Leaving 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 -msse4.1 -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 /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/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_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/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.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 -msse4.1 -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/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 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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 -msse4.1 -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/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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 64%] Built target testutils-mpi-test +[ 64%] Built target utility-mpi-test /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 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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/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 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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 -msse4.1 -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 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-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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 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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 -msse4.1 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/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constr.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/densityfitting/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/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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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+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 -msse4.1 -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 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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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 64%] Built target applied_forces-test /usr/bin/make -f 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 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/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 mdrun_test_infrastructure +[ 64%] Built target testutils-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/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= -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 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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 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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/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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/expanded.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +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 -msse4.1 -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 nblib_test_infrastructure +[ 66%] 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 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= @@ -173161,11 +173064,15 @@ /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 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../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/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 -msse4.1 -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/applied_forces/densityfitting/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/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -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/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +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 -msse4.1 -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 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../../../../../lib/libgtest.so.1.11.0 -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 -msse4.1 -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/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 -msse4.1 -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/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 -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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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/mpi' -[ 66%] Built target nonbonded-fep-test +[ 67%] Built target domdec-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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/fft/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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/mpi' @@ -173191,7 +173102,21 @@ /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/mpi' -[ 66%] Built target onlinehelp-test-shared +[ 67%] Built target onlinehelp-test-shared +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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 67%] Built target mdrun_test_infrastructure /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= @@ -173199,8 +173124,8 @@ /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 -msse4.1 -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/applied_forces/densityfitting/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/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 67%] Built target nonbonded-fep-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= @@ -173208,44 +173133,49 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-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/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 -msse4.1 -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/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 -msse4.1 -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/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 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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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 67%] Built target qmmm_applied_forces-test -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 -msse4.1 -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/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 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-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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 67%] Built target density_fitting_applied_forces-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 -/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/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= -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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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/mpi' 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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/densityfitting/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/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +/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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests/threadaffinitytest.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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 68%] 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 -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 -msse4.1 -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 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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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/mpi' 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 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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 -msse4.1 -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/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 -msse4.1 -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/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/pinnedmemorychecker.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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 +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/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= @@ -173253,14 +173183,21 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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\" 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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 -msse4.1 -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/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 -msse4.1 -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/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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../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 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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 -msse4.1 -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/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 -msse4.1 -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/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 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-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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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' -[ 67%] Built target domdec-mpi-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/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 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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/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -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 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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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 68%] Built target domdec-test +[ 70%] Built target fft-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= @@ -173282,20 +173214,14 @@ /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 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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 -msse4.1 -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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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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/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 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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/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 -msse4.1 -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/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 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 68%] Built target mdrunutility-test-shared +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 -msse4.1 -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 +[ 70%] Built target listed_forces-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -173303,37 +173229,36 @@ /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 -msse4.1 -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmesolvetest.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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 68%] Built target listed_forces-test +[ 71%] Built target awh-test +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 -msse4.1 -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/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/pinnedmemorychecker.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 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-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 -msse4.1 -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/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 -msse4.1 -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/mpi' -[ 70%] Built target fft-test +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 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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 -msse4.1 -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/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 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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 -msse4.1 -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 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/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 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Built target onlinehelp-test +[ 72%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -173341,16 +173266,23 @@ /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 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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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 -[ 71%] Built target mdspan-test +[ 74%] 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/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 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-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 -msse4.1 -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/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +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 -msse4.1 -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 +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 mdspan-test +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 -msse4.1 -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/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" 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"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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -[ 72%] Built target pbcutil-test -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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 72%] Built target restraintpotential-test +[ 75%] Built target pbcutil-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= @@ -173382,13 +173309,13 @@ /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\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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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 -msse4.1 -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 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../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 74%] Built target hardware-test +[ 77%] Built target mdtypes-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/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= @@ -173396,20 +173323,13 @@ /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 -msse4.1 -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/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 -msse4.1 -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 -msse4.1 -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/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\" 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"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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 75%] Built target awh-test +[ 77%] 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/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/timing/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/timing/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake --color= @@ -173417,17 +173337,27 @@ /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/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -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/mpi/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/mpi/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 -msse4.1 -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/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 -msse4.1 -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 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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 -msse4.1 -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/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 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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 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gpu_utils-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= @@ -173435,58 +173365,55 @@ /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/mpi' 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 -msse4.1 -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/utility/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 -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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../../../../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/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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestrunners.cpp +[ 77%] Built target timing-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +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 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/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 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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 -msse4.1 -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/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +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 -msse4.1 -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 /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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 75%] Built target timing-test -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 -msse4.1 -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 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 77%] Built target taskassignment-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= -[ 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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f 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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 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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/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 -msse4.1 -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/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 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-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 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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= +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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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 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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/gromacs/options/tests/timeunitmanager.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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/physicalnodecommunicator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 77%] Built target mdlib-test +[ 77%] Built target ewald-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" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake --color= @@ -173494,30 +173421,33 @@ /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/mpi' 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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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" 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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 -msse4.1 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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 -msse4.1 -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/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 -msse4.1 -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/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 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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 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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 77%] Built target ewald-test +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 -msse4.1 -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 +[ 77%] 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 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/gmxpreprocess-test.dir/DependInfo.cmake --color= -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 -msse4.1 -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/mpi' /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/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 -msse4.1 -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 CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/editconf.cpp +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\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 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/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 -msse4.1 -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 -make[4]: Leaving 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 -msse4.1 -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 -[ 77%] Built target pull-test +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 -msse4.1 -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 +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 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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 -msse4.1 -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/mpi' -[ 77%] Built target compat-test +[ 77%] Built target table-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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/pdb2gmx2-test.dir/DependInfo.cmake --color= @@ -173540,49 +173473,41 @@ /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/mpi' 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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.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 -msse4.1 -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/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 ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 77%] Built target table-test +[ 77%] Built target compat-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 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/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 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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 -msse4.1 -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/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 77%] Built target random-test +[ 77%] Built target options-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= -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 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'/build/reproducible-path/gromacs-2022.5/build/mpi' /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 -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 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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/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 -msse4.1 -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 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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/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 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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 -msse4.1 -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/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 -msse4.1 -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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 78%] Built target pdb2gmx1-test +[ 78%] Built target gmxana-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -173612,14 +173536,17 @@ /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/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 -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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 /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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 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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 -msse4.1 -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/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 -msse4.1 -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 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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 -msse4.1 -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 +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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 78%] Built target pdb2gmx2-test +[ 78%] Built target pdb2gmx1-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= @@ -173627,13 +173554,8 @@ /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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 78%] Built target gmxana-test +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 -msse4.1 -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 +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 -msse4.1 -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 /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' 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/tools/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake --color= @@ -173641,6 +173563,14 @@ /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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/mpi' +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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 +[ 78%] Built target pdb2gmx3-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= @@ -173648,11 +173578,14 @@ /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 -msse4.1 -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/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +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 -msse4.1 -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/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 -msse4.1 -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/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-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_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 78%] Built target options-test +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 -msse4.1 -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 +[ 79%] Built target correlations-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= @@ -173660,9 +173593,12 @@ /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/mpi' 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 -msse4.1 -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/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 -msse4.1 -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 +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 ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 79%] Built target correlations-test +[ 79%] Built target pdb2gmx2-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/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= @@ -173670,34 +173606,27 @@ /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 -msse4.1 -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/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 -msse4.1 -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 -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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' -[ 79%] Built target pdb2gmx3-test -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/filemd5.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 -msse4.1 -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/mpi' [ 79%] Built target energyanalysis-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= -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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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 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-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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/trjconv.cpp +make[4]: Leaving 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 -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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 +[ 81%] Built target utility-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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-io-test.dir/DependInfo.cmake --color= @@ -173705,21 +173634,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 -msse4.1 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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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 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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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/readir.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx 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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 -msse4.1 -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/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 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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 -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 -msse4.1 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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 -msse4.1 -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 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--color= @@ -173728,30 +173647,35 @@ 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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/mrcserializer.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 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/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-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/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_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 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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 +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 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= +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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 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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/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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/fileioxdrserializer.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 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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/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/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 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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=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 /usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 82%] Built target analysisdata-test-shared @@ -173762,15 +173686,25 @@ /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 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 && 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-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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-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 -msse4.1 -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 -msse4.1 -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/mpi' -[ 83%] Built target gmxpreprocess-test +[ 82%] Built target mdrun-modules-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= @@ -173778,67 +173712,66 @@ /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 -msse4.1 -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\" -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 -msse4.1 -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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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\" 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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 -msse4.1 -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/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/orires.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 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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 -msse4.1 -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\" -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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-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 -msse4.1 -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/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 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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\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 83%] Built target mdrun-modules-test +[ 82%] Built target coordinateio-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= +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 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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 -msse4.1 -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 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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 -msse4.1 -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 /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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 83%] Built target fileio-test +[ 82%] Built target mdrun-single-rank-algorithms-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 -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 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/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/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_mpi.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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 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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-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multisim.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 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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/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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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 -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 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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/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-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/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 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/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/readinp.cpp 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 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'/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 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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 -msse4.1 -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 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-output-test.dir/link.txt --verbose=1 -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-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" 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/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 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-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 -msse4.1 -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/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" "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_mpi.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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' -[ 83%] Built target mdrun-single-rank-algorithms-test +[ 85%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -173846,8 +173779,23 @@ /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 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/programs/mdrun/tests/replicaexchange_equivalence.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 -msse4.1 -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 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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 -msse4.1 -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 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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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/constantacceleration.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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 83%] Built target mdrun-io-test +[ 86%] Built target simd-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 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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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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/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 -msse4.1 -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 +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 -msse4.1 -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/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +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 -msse4.1 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../../../../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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 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'/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-basic-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/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" 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/build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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 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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 -msse4.1 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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 -msse4.1 -Wno-missing-field-initializers 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../../../../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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 85%] Built target mdrun-multisim-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\" -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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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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 +[ 86%] Built target mdrun-io-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]: 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/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= +[ 86%] Built target mdrun-non-integrator-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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 -msse4.1 -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/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 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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=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/cmake -E cmake_link_script CMakeFiles/mdrun-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/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/minimize.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/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 -msse4.1 -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 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 85%] Built target mdrun-mpi-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-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]: 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 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 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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 -msse4.1 -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/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 -msse4.1 -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 -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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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 selection-test +[ 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= @@ -173936,12 +173871,9 @@ /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/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 -msse4.1 -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/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 -msse4.1 -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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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' -[ 85%] Built target mdrun-multisim-replex-test +[ 87%] 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/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= @@ -173949,18 +173881,16 @@ /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\" 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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 -msse4.1 -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/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\" 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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 -msse4.1 -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 +[ 87%] Built target mdrun-mpi-pme-test cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx 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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= @@ -173969,8 +173899,10 @@ 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 -msse4.1 -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/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/virtualsites.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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 coordinateio-test +[ 89%] Built target mdrun-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 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-integrator-test.dir/DependInfo.cmake --color= @@ -173978,18 +173910,8 @@ /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/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 -msse4.1 -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 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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 -msse4.1 -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 -msse4.1 -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/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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-non-integrator-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\" -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/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= @@ -173997,10 +173919,7 @@ /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 -msse4.1 -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/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 -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 /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/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-tpr-test.dir/DependInfo.cmake --color= @@ -174008,41 +173927,61 @@ /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 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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-mpi-coordination-coupling-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= -[ 87%] Built target 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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 -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-mpi-coordination-coupling-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 89%] Built target selection-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 +[ 90%] 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/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= +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= 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]: 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/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 -msse4.1 -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 /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 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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 -msse4.1 -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/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +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 -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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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\" -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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -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 -msse4.1 -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 -[ 89%] Built target mdrun-fep-test +[ 91%] Built target mdrun-mpi-coordination-constraints-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-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= @@ -174050,6 +173989,8 @@ /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 -msse4.1 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/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.dir/DependInfo.cmake --color= @@ -174057,143 +173998,126 @@ /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/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\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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 -msse4.1 -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/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 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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/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 -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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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 -msse4.1 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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 -msse4.1 -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/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 -msse4.1 -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/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 -msse4.1 -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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 90%] Built target simd-test +[ 91%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend +make[4]: 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/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= +[ 93%] Built target mdrun-multisim-replex-equivalence-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/mpi' /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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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-multisim-replex-equivalence-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= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /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 -msse4.1 -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 -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/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 -msse4.1 -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\" -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 -msse4.1 -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/mpi' -[ 93%] Built target mdrun-mpi-coordination-constraints-test +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 -msse4.1 -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/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +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 -msse4.1 -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 +/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +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 -msse4.1 -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-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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /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/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 -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 -msse4.1 -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 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 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-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 -msse4.1 -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/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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 93%] Built target nblib-util-test +[ 93%] Built target nblib-integrator-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 -msse4.1 -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 -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 -msse4.1 -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\" -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 -msse4.1 -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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 -msse4.1 -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/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/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 -msse4.1 -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 /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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 make[4]: Leaving directory '/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/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 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-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 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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/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 -msse4.1 -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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 94%] Built target mdrunutility-mpi-test +[ 94%] Built target nblib-integration-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 -msse4.1 -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 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +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 -msse4.1 -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 make[4]: Leaving 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 -msse4.1 -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 -[ 94%] Built target mdrun-vsites-test -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 -msse4.1 -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 +[ 94%] 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 -msse4.1 -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/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/helpers.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 94%] Built target nblib-integrator-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 -msse4.1 -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 +[ 95%] Built target mdrunutility-mpi-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 -msse4.1 -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/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" 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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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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 95%] Built target nblib-integration-test +[ 95%] 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 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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/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/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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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse4.1 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-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 -msse4.1 -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/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/transformations.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 -msse4.1 -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 +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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 In member function 'virtual void {anonymous}::UnionFinderTest_WorksEmpty_Test::TestBody()': cc1plus: warning: iteration 2147483648 invokes undefined behavior [-Waggressive-loop-optimizations] In file included from /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/unionfind.cpp:43: @@ -174202,8 +174126,6 @@ /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/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/x86_64-linux-gnu/12/libgomp.so /usr/lib/x86_64-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 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 @@ -174279,8 +174201,8 @@ 1: [ RUN ] NBlibTest.EndToEndListedComparison 1: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 1: [ RUN ] NBlibTest.shiftForcesAreCorrect -1: [ OK ] NBlibTest.shiftForcesAreCorrect (34 ms) -1: [----------] 8 tests from NBlibTest (35 ms total) +1: [ OK ] NBlibTest.shiftForcesAreCorrect (30 ms) +1: [----------] 8 tests from NBlibTest (31 ms total) 1: 1: [----------] 1 test from Kernels 1: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -174294,20 +174216,20 @@ 1: 1: [----------] 7 tests from ThreeCenter 1: [ RUN ] ThreeCenter.ListedForcesG96AngleTest -1: [ OK ] ThreeCenter.ListedForcesG96AngleTest (1 ms) +1: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest -1: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (1 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 (1 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 (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 1: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -1: [----------] 7 tests from ThreeCenter (4 ms total) +1: [----------] 7 tests from ThreeCenter (0 ms total) 1: 1: [----------] 5 tests from TwoCenter 1: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -174320,7 +174242,7 @@ 1: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 1: [ RUN ] TwoCenter.ListedForcesFeneBondTest 1: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -1: [----------] 5 tests from TwoCenter (1 ms total) +1: [----------] 5 tests from TwoCenter (0 ms total) 1: 1: [----------] 5 tests from ListedExampleData 1: [ RUN ] ListedExampleData.ComputeHarmonicBondForces @@ -174337,8 +174259,8 @@ 1: 1: [----------] 1 test from LinearChainDataFixture 1: [ RUN ] LinearChainDataFixture.Multithreading -1: [ OK ] LinearChainDataFixture.Multithreading (47 ms) -1: [----------] 1 test from LinearChainDataFixture (47 ms total) +1: [ OK ] LinearChainDataFixture.Multithreading (3 ms) +1: [----------] 1 test from LinearChainDataFixture (3 ms total) 1: 1: [----------] 2 tests from ListedShims 1: [ RUN ] ListedShims.ParameterConversion @@ -174418,9 +174340,9 @@ 1: [----------] 1 test from ListedTransformations (0 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 44 tests from 22 test suites ran. (91 ms total) +1: [==========] 44 tests from 22 test suites ran. (37 ms total) 1: [ PASSED ] 44 tests. - 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.91 sec + 1/81 Test #1: NbLibListedForcesTests ......................... Passed 1.09 sec test 2 Start 2: NbLibSamplesTestArgon @@ -174440,7 +174362,7 @@ 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 5.324913 z -80.600098 - 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.04 sec + 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.02 sec test 4 Start 4: NbLibUtilTests @@ -174493,7 +174415,7 @@ 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 0.88 sec + 4/81 Test #4: NbLibUtilTests ................................. Passed 0.52 sec test 5 Start 5: NbLibSetupTests @@ -174587,7 +174509,7 @@ 5: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 5: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 5: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -5: [----------] 41 tests from NBlibTest (2 ms total) +5: [----------] 41 tests from NBlibTest (3 ms total) 5: 5: [----------] 14 tests from NbnxmSetupTest 5: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -174626,9 +174548,9 @@ 5: [----------] 1 test from VirialsTest (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 56 tests from 3 test suites ran. (2 ms total) +5: [==========] 56 tests from 3 test suites ran. (4 ms total) 5: [ PASSED ] 56 tests. - 5/81 Test #5: NbLibSetupTests ................................ Passed 0.80 sec + 5/81 Test #5: NbLibSetupTests ................................ Passed 0.60 sec test 6 Start 6: NbLibTprTests @@ -174671,7 +174593,7 @@ 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 (64 ms) +6: [ OK ] TprReaderTest.SimDBTprIsCreated (39 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]: @@ -174714,7 +174636,7 @@ 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 (39 ms) +6: [ OK ] TprReaderTest.Spc2Reads (23 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]: @@ -174748,7 +174670,7 @@ 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 (28 ms) +6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (32 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]: @@ -174782,13 +174704,13 @@ 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 (69 ms) -6: [----------] 4 tests from TprReaderTest (202 ms total) +6: [ OK ] TprReaderTest.FCfromTprDataWorks (31 ms) +6: [----------] 4 tests from TprReaderTest (128 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 4 tests from 1 test suite ran. (396 ms total) +6: [==========] 4 tests from 1 test suite ran. (173 ms total) 6: [ PASSED ] 4 tests. - 6/81 Test #6: NbLibTprTests .................................. Passed 1.33 sec + 6/81 Test #6: NbLibTprTests .................................. Passed 0.70 sec test 7 Start 7: NbLibIntegrationTests @@ -174803,7 +174725,7 @@ 7: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect -7: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (2 ms) +7: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect 7: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect @@ -174813,7 +174735,7 @@ 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 @@ -174838,12 +174760,12 @@ 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 (7 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. (7 ms total) 7: [ PASSED ] 20 tests. - 7/81 Test #7: NbLibIntegrationTests .......................... Passed 1.85 sec + 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.48 sec test 8 Start 8: NbLibIntegratorTests @@ -174860,7 +174782,7 @@ 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 1.00 sec + 8/81 Test #8: NbLibIntegratorTests ........................... Passed 0.57 sec test 9 Start 9: TestUtilsUnitTests @@ -174894,7 +174816,7 @@ 9: 9: [----------] 34 tests from ReferenceDataTest 9: [ RUN ] ReferenceDataTest.HandlesSimpleData -9: [ OK ] ReferenceDataTest.HandlesSimpleData (4 ms) +9: [ OK ] ReferenceDataTest.HandlesSimpleData (3 ms) 9: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 9: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesPresenceChecks @@ -174940,11 +174862,11 @@ 9: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 9: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock -9: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (8 ms) +9: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 9: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData -9: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) +9: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (5 ms) 9: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 9: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds @@ -174961,7 +174883,7 @@ 9: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 9: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -9: [----------] 34 tests from ReferenceDataTest (19 ms total) +9: [----------] 34 tests from ReferenceDataTest (15 ms total) 9: 9: [----------] 7 tests from FloatingPointDifferenceTest 9: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -174995,17 +174917,17 @@ 9: [ RUN ] XvgTests.CreateFile 9: [ OK ] XvgTests.CreateFile (0 ms) 9: [ RUN ] XvgTests.CheckMissing -9: [ OK ] XvgTests.CheckMissing (0 ms) +9: [ OK ] XvgTests.CheckMissing (1 ms) 9: [ RUN ] XvgTests.CheckExtra 9: [ OK ] XvgTests.CheckExtra (0 ms) 9: [ RUN ] XvgTests.ReadIncorrect 9: [ OK ] XvgTests.ReadIncorrect (0 ms) -9: [----------] 4 tests from XvgTests (2 ms total) +9: [----------] 4 tests from XvgTests (3 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 59 tests from 5 test suites ran. (25 ms total) +9: [==========] 59 tests from 5 test suites ran. (22 ms total) 9: [ PASSED ] 59 tests. - 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.98 sec + 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.52 sec test 10 Start 10: TestUtilsMpiUnitTests @@ -175016,13 +174938,13 @@ 10: [----------] Global test environment set-up. 10: [----------] 1 test from MpiSelfTest 10: [ RUN ] MpiSelfTest.Runs -10: [ OK ] MpiSelfTest.Runs (3 ms) -10: [----------] 1 test from MpiSelfTest (3 ms total) +10: [ OK ] MpiSelfTest.Runs (33 ms) +10: [----------] 1 test from MpiSelfTest (37 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 1 test from 1 test suite ran. (3 ms total) +10: [==========] 1 test from 1 test suite ran. (37 ms total) 10: [ PASSED ] 1 test. -10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.68 sec +10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.55 sec test 11 Start 11: UtilityUnitTests @@ -175615,25 +175537,25 @@ 11: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 11: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 11: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -11: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) +11: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (1 ms) 11: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 11: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 11: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 11: 11: [----------] 6 tests from TreeValueTransformTest 11: [ RUN ] TreeValueTransformTest.SimpleTransforms -11: [ OK ] TreeValueTransformTest.SimpleTransforms (3 ms) +11: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 11: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 11: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 11: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject -11: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (3 ms) +11: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 11: [ RUN ] TreeValueTransformTest.ObjectFromString -11: [ OK ] TreeValueTransformTest.ObjectFromString (3 ms) +11: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 11: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 11: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 11: [ RUN ] TreeValueTransformTest.ScopedTransformRules -11: [ OK ] TreeValueTransformTest.ScopedTransformRules (2 ms) -11: [----------] 6 tests from TreeValueTransformTest (14 ms total) +11: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) +11: [----------] 6 tests from TreeValueTransformTest (1 ms total) 11: 11: [----------] 1 test from TreeValueTransformErrorTest 11: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -175667,16 +175589,16 @@ 11: [ RUN ] LoggerTest.LogsToStream 11: [ OK ] LoggerTest.LogsToStream (0 ms) 11: [ RUN ] LoggerTest.LogsToFile -11: [ OK ] LoggerTest.LogsToFile (4 ms) +11: [ OK ] LoggerTest.LogsToFile (1 ms) 11: [ RUN ] LoggerTest.LevelFilteringWorks 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 (0 ms) 11: [ RUN ] LoggerTest.LogsToStreamAndFile 11: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -11: [----------] 7 tests from LoggerTest (9 ms total) +11: [----------] 7 tests from LoggerTest (1 ms total) 11: 11: [----------] 4 tests from MDModulesNotifierTest 11: [ RUN ] MDModulesNotifierTest.AddConsumer @@ -175867,8 +175789,8 @@ 11: [ RUN ] TextWriterTest.TracksNewlines 11: [ OK ] TextWriterTest.TracksNewlines (0 ms) 11: [ RUN ] TextWriterTest.PreservesTrailingWhitespace -11: [ OK ] TextWriterTest.PreservesTrailingWhitespace (5 ms) -11: [----------] 6 tests from TextWriterTest (6 ms total) +11: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) +11: [----------] 6 tests from TextWriterTest (0 ms total) 11: 11: [----------] 1 test from TypeTraitsTest 11: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -175967,7 +175889,7 @@ 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -11: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +11: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total) 11: 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 11: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -175987,12 +175909,12 @@ 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 386 tests from 61 test suites ran. (37 ms total) +11: [==========] 386 tests from 61 test suites ran. (12 ms total) 11: [ PASSED ] 386 tests. 11: 11: YOU HAVE 1 DISABLED TEST 11: -11/81 Test #11: UtilityUnitTests ............................... Passed 0.93 sec +11/81 Test #11: UtilityUnitTests ............................... Passed 0.51 sec test 12 Start 12: UtilityMpiUnitTests @@ -176003,15 +175925,15 @@ 12: [----------] Global test environment set-up. 12: [----------] 2 tests from PhysicalNodeCommunicatorTest 12: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) 12: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -12: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +12: [----------] 2 tests from PhysicalNodeCommunicatorTest (2 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 2 tests from 1 test suite ran. (0 ms total) +12: [==========] 2 tests from 1 test suite ran. (2 ms total) 12: [ PASSED ] 2 tests. -12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.67 sec +12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.44 sec test 13 Start 13: GmxlibTests @@ -176022,19 +175944,19 @@ 13: [----------] Global test environment set-up. 13: [----------] 72 tests from NBInteraction/NonbondedFepTest 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (6 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 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (14 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (1 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 @@ -176042,23 +175964,23 @@ 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 (4 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (2 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 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 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (2 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 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 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (2 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 @@ -176068,13 +175990,13 @@ 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 (2 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (2 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 @@ -176084,15 +176006,15 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (1 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 (2 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (2 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 @@ -176116,7 +176038,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (1 ms) +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 @@ -176134,7 +176056,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (9 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 @@ -176142,7 +176064,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (2 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 @@ -176165,12 +176087,12 @@ 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 (88 ms total) +13: [----------] 72 tests from NBInteraction/NonbondedFepTest (12 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 72 tests from 1 test suite ran. (88 ms total) +13: [==========] 72 tests from 1 test suite ran. (12 ms total) 13: [ PASSED ] 72 tests. -13/81 Test #13: GmxlibTests .................................... Passed 0.99 sec +13/81 Test #13: GmxlibTests .................................... Passed 0.52 sec test 14 Start 14: MdlibUnitTest @@ -176186,7 +176108,7 @@ 14: 14: [----------] 6 tests from CalcvirTest 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox -14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (2 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew 14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX @@ -176197,14 +176119,14 @@ 14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -14: [----------] 6 tests from CalcvirTest (5 ms total) +14: [----------] 6 tests from CalcvirTest (0 ms total) 14: 14: [----------] 2 tests from PrEbinTest 14: [ RUN ] PrEbinTest.HandlesAverages 14: [ OK ] PrEbinTest.HandlesAverages (0 ms) 14: [ RUN ] PrEbinTest.HandlesEmptyAverages -14: [ OK ] PrEbinTest.HandlesEmptyAverages (3 ms) -14: [----------] 2 tests from PrEbinTest (4 ms total) +14: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) +14: [----------] 2 tests from PrEbinTest (0 ms total) 14: 14: [----------] 3 tests from EnergyDriftTracker 14: [ RUN ] EnergyDriftTracker.emptyWorks @@ -176279,8 +176201,8 @@ 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 @@ -176291,7 +176213,7 @@ 14: 14: [----------] 14 tests from WithParameters/ConstraintsTest 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (1 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 @@ -176307,53 +176229,53 @@ 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (2 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (1 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (1 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (14 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (16 ms) -14: [----------] 14 tests from WithParameters/ConstraintsTest (55 ms total) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) +14: [----------] 14 tests from WithParameters/ConstraintsTest (18 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 (8 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 (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/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 (2 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/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 (12 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/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 (4 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 (3 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 (4 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 (4 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 (2 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 (4 ms) -14: [----------] 11 tests from WithParameters/EnergyOutputTest (52 ms total) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +14: [----------] 11 tests from WithParameters/EnergyOutputTest (22 ms total) 14: 14: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -176490,7 +176412,7 @@ 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 (4 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 @@ -176498,28 +176420,28 @@ 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 (4 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (9 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 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 (1 ms) +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 (3 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (2 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (3 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (4 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (2 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (5 ms) -14: [----------] 16 tests from WithParameters/LeapFrogTest (47 ms total) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +14: [----------] 16 tests from WithParameters/LeapFrogTest (20 ms total) 14: 14: [----------] 13 tests from WithParameters/SettleTest 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -176533,27 +176455,27 @@ 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (5 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (2 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 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 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (5 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -14: [----------] 13 tests from WithParameters/SettleTest (19 ms total) +14: [----------] 13 tests from WithParameters/SettleTest (8 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 155 tests from 17 test suites ran. (191 ms total) +14: [==========] 155 tests from 17 test suites ran. (74 ms total) 14: [ PASSED ] 155 tests. -14/81 Test #14: MdlibUnitTest .................................. Passed 1.06 sec +14/81 Test #14: MdlibUnitTest .................................. Passed 0.65 sec test 15 Start 15: AwhTest @@ -176573,8 +176495,8 @@ 15: 15: [----------] 1 test from BiasTest 15: [ RUN ] BiasTest.DetectsCovering -15: [ OK ] BiasTest.DetectsCovering (1 ms) -15: [----------] 1 test from BiasTest (1 ms total) +15: [ OK ] BiasTest.DetectsCovering (0 ms) +15: [----------] 1 test from BiasTest (0 ms total) 15: 15: [----------] 1 test from biasGridTest 15: [ RUN ] biasGridTest.neighborhood @@ -176588,45 +176510,45 @@ 15: 15: [----------] 8 tests from WithParameters/BiasTest 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (7 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (1 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (1 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (2 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (2 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (0 ms) 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 (1 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (1 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) -15: [----------] 8 tests from WithParameters/BiasTest (16 ms total) +15: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 15: 15: [----------] 2 tests from WithParameters/BiasStateTest 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (4 ms) +15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -15: [----------] 2 tests from WithParameters/BiasStateTest (4 ms total) +15: [----------] 2 tests from WithParameters/BiasStateTest (1 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 (8 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (10 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (8 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (10 ms) -15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (41 ms total) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (8 ms) +15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (34 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 20 tests from 7 test suites ran. (68 ms total) +15: [==========] 20 tests from 7 test suites ran. (46 ms total) 15: [ PASSED ] 20 tests. -15/81 Test #15: AwhTest ........................................ Passed 0.75 sec +15/81 Test #15: AwhTest ........................................ Passed 0.52 sec test 16 Start 16: DensityFittingAppliedForcesUnitTest @@ -176639,8 +176561,8 @@ 16: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 16: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 16: [ RUN ] DensityFittingTest.SingleAtom -16: [ OK ] DensityFittingTest.SingleAtom (1 ms) -16: [----------] 2 tests from DensityFittingTest (1 ms total) +16: [ OK ] DensityFittingTest.SingleAtom (0 ms) +16: [----------] 2 tests from DensityFittingTest (0 ms total) 16: 16: [----------] 7 tests from DensityFittingAmplitudeLookupTest 16: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -176684,9 +176606,9 @@ 16: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 18 tests from 4 test suites ran. (3 ms total) +16: [==========] 18 tests from 4 test suites ran. (1 ms total) 16: [ PASSED ] 18 tests. -16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.76 sec +16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.48 sec test 17 Start 17: QMMMAppliedForcesUnitTest @@ -176702,7 +176624,7 @@ 17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 17: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -17: [----------] 3 tests from QMMMInputGeneratorTest (1 ms total) +17: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 17: 17: [----------] 7 tests from QMMMTopologyPreprocessorTest 17: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -176730,7 +176652,7 @@ 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 1810595645 +17: Setting the LD random seed to -1143642705 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -176741,7 +176663,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (8 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 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]: @@ -176765,7 +176687,7 @@ 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 -159383682 +17: Setting the LD random seed to 804532095 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -176776,7 +176698,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (9 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (4 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -176800,7 +176722,7 @@ 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 662695927 +17: Setting the LD random seed to -1073913985 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -176811,7 +176733,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (8 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -176835,7 +176757,7 @@ 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 -2237185 +17: Setting the LD random seed to -1175527450 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -176855,7 +176777,7 @@ 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 (58 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (15 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]: @@ -176890,7 +176812,7 @@ 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 -268601833 +17: Setting the LD random seed to -345065569 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -176912,7 +176834,7 @@ 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 (35 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (16 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]: @@ -176935,7 +176857,7 @@ 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 -236994619 +17: Setting the LD random seed to 2113376111 17: 17: Generated 3 of the 6 non-bonded parameter combinations 17: @@ -176947,12 +176869,12 @@ 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 (24 ms) -17: [----------] 7 tests from QMMMTopologyPreprocessorTest (145 ms total) +17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) +17: [----------] 7 tests from QMMMTopologyPreprocessorTest (50 ms total) 17: 17: [----------] 9 tests from QMMMOptionsTest 17: [ RUN ] QMMMOptionsTest.DefaultParameters -17: [ OK ] QMMMOptionsTest.DefaultParameters (3 ms) +17: [ OK ] QMMMOptionsTest.DefaultParameters (0 ms) 17: [ RUN ] QMMMOptionsTest.OptionSetsActive 17: [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) 17: [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive @@ -176960,7 +176882,7 @@ 17: [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive 17: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) 17: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup -17: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (6 ms) +17: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 17: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup 17: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) 17: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup @@ -176968,8 +176890,8 @@ 17: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 17: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 17: [ RUN ] QMMMOptionsTest.CP2KInputProcessing -17: [ OK ] QMMMOptionsTest.CP2KInputProcessing (4 ms) -17: [----------] 9 tests from QMMMOptionsTest (16 ms total) +17: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) +17: [----------] 9 tests from QMMMOptionsTest (2 ms total) 17: 17: [----------] 1 test from QMMMForceProviderTest 17: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -176982,9 +176904,9 @@ 17: [----------] 1 test from QMMMTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 21 tests from 5 test suites ran. (163 ms total) +17: [==========] 21 tests from 5 test suites ran. (53 ms total) 17: [ PASSED ] 21 tests. -17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 1.08 sec +17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.57 sec test 18 Start 18: AppliedForcesUnitTest @@ -177005,7 +176927,7 @@ 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 0.87 sec +18/81 Test #18: AppliedForcesUnitTest .......................... Passed 0.48 sec test 19 Start 19: ListedForcesTest @@ -177016,162 +176938,162 @@ 19: [----------] Global test environment set-up. 19: [----------] 24 tests from Bond/ListedForcesTest 19: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -19: [ OK ] Bond/ListedForcesTest.Ifunc/0 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/1 -19: [ OK ] Bond/ListedForcesTest.Ifunc/1 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/2 -19: [ OK ] Bond/ListedForcesTest.Ifunc/2 (7 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/3 19: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/4 -19: [ OK ] Bond/ListedForcesTest.Ifunc/4 (2 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 (4 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 (4 ms) +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 (4 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 (7 ms) +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 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/20 -19: [ OK ] Bond/ListedForcesTest.Ifunc/20 (7 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 (3 ms) +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 (87 ms total) +19: [----------] 24 tests from Bond/ListedForcesTest (4 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 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/2 -19: [ OK ] Angle/ListedForcesTest.Ifunc/2 (1 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/3 19: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/4 -19: [ OK ] Angle/ListedForcesTest.Ifunc/4 (5 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 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/7 -19: [ OK ] Angle/ListedForcesTest.Ifunc/7 (6 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/8 19: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/9 -19: [ OK ] Angle/ListedForcesTest.Ifunc/9 (7 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/10 -19: [ OK ] Angle/ListedForcesTest.Ifunc/10 (7 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/11 -19: [ OK ] Angle/ListedForcesTest.Ifunc/11 (4 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/12 -19: [ OK ] Angle/ListedForcesTest.Ifunc/12 (7 ms) +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 (7 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/16 -19: [ OK ] Angle/ListedForcesTest.Ifunc/16 (1 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/17 -19: [ OK ] Angle/ListedForcesTest.Ifunc/17 (6 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/18 -19: [ OK ] Angle/ListedForcesTest.Ifunc/18 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/19 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 (4 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/22 -19: [ OK ] Angle/ListedForcesTest.Ifunc/22 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/23 -19: [ OK ] Angle/ListedForcesTest.Ifunc/23 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/24 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 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/27 -19: [ OK ] Angle/ListedForcesTest.Ifunc/27 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/28 -19: [ OK ] Angle/ListedForcesTest.Ifunc/28 (4 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/29 -19: [ OK ] Angle/ListedForcesTest.Ifunc/29 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/30 -19: [ OK ] Angle/ListedForcesTest.Ifunc/30 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/31 -19: [ OK ] Angle/ListedForcesTest.Ifunc/31 (4 ms) +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 (127 ms total) +19: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) +19: [----------] 33 tests from Angle/ListedForcesTest (7 ms total) 19: 19: [----------] 18 tests from Dihedral/ListedForcesTest 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (5 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (5 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 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (7 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 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 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (6 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (1 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (1 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (6 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 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 (7 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 (44 ms total) +19: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) 19: 19: [----------] 12 tests from Polarize/ListedForcesTest 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -177185,7 +177107,7 @@ 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 19: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (6 ms) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 19: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 @@ -177193,22 +177115,22 @@ 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 19: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (7 ms) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 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 (23 ms total) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) +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 (3 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (4 ms) +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 (4 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 19: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 @@ -177218,13 +177140,13 @@ 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 19: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (5 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 19: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 19: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (7 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 19: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 @@ -177234,10 +177156,10 @@ 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 (4 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 (34 ms total) +19: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 19: 19: [----------] 3 tests from BondZeroLength/ListedForcesTest 19: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -177263,26 +177185,26 @@ 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 -19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (1 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) 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 (6 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 -19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (3 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) 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 (7 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 (0 ms) -19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (21 ms total) +19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total) 19: 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 19: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -177306,9 +177228,9 @@ 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 132 tests from 9 test suites ran. (341 ms total) +19: [==========] 132 tests from 9 test suites ran. (27 ms total) 19: [ PASSED ] 132 tests. -19/81 Test #19: ListedForcesTest ............................... Passed 1.15 sec +19/81 Test #19: ListedForcesTest ............................... Passed 0.51 sec test 20 Start 20: NbnxmTests @@ -177359,7 +177281,7 @@ 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 0.86 sec +20/81 Test #20: NbnxmTests ..................................... Passed 0.46 sec test 21 Start 21: CommandLineUnitTests @@ -177372,14 +177294,14 @@ 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 (12 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 -21: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (7 ms) +21: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 21: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions @@ -177392,7 +177314,7 @@ 21: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 21: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -21: [----------] 7 tests from CommandLineHelpWriterTest (8 ms total) +21: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 21: 21: [----------] 6 tests from CommandLineModuleManagerTest 21: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -177502,17 +177424,17 @@ 21: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 21: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 21: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile -21: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) +21: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (1 ms) 21: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 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 (3 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 60 tests from 7 test suites ran. (24 ms total) +21: [==========] 60 tests from 7 test suites ran. (8 ms total) 21: [ PASSED ] 60 tests. -21/81 Test #21: CommandLineUnitTests ........................... Passed 0.89 sec +21/81 Test #21: CommandLineUnitTests ........................... Passed 0.49 sec test 22 Start 22: DomDecTests @@ -177548,7 +177470,7 @@ 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 0.92 sec +22/81 Test #22: DomDecTests .................................... Passed 0.49 sec test 23 Start 23: DomDecMpiTests @@ -177565,13 +177487,13 @@ 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (15 ms) -23: [----------] 4 tests from HaloExchangeTest (138 ms total) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +23: [----------] 4 tests from HaloExchangeTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 4 tests from 1 test suite ran. (138 ms total) +23: [==========] 4 tests from 1 test suite ran. (0 ms total) 23: [ PASSED ] 4 tests. -23/81 Test #23: DomDecMpiTests ................................. Passed 1.30 sec +23/81 Test #23: DomDecMpiTests ................................. Passed 0.61 sec test 24 Start 24: EwaldUnitTests @@ -177597,131 +177519,131 @@ 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 (1 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 (5 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 (6 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 (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 (10 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 (6 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 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 (10 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 (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 (14 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (2 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 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 (15 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 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 (11 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 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 (2 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (1 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 (6 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 (17 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 (2 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 (11 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (3 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 (7 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 (1 ms) +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 (1 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 (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 (16 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 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: [ 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 (12 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 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 (4 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 (1 ms) +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 (1 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 (20 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 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 (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 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 (12 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 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 (5 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 (6 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 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 (1 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 (6 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 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 @@ -177729,77 +177651,77 @@ 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 (5 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 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: [ 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 (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 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 (1 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 (1 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 (12 ms) +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 (2 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 (7 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 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 (2 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 (5 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 (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 -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (14 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (2 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 (2 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 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 (2 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 (1 ms) +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 (1 ms) +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: [ 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 (7 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 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 (3 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 (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 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 (1 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (1 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: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 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: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread @@ -177807,12 +177729,12 @@ 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 (1 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 (9 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (2 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 (5 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 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 (4 ms) -24: [----------] 108 tests from Pme_SplineAndSpreadTest (441 ms total) +24: [----------] 108 tests from Pme_SplineAndSpreadTest (160 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_ @@ -177828,7 +177750,7 @@ 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_ (4 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_ (1 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_ @@ -177860,7 +177782,7 @@ 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_ (1 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_ @@ -177908,7 +177830,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (1 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_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_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_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_Coulomb_order_YZX_ @@ -177924,7 +177846,7 @@ 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_ @@ -177972,7 +177894,7 @@ 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 (1 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_ @@ -178020,7 +177942,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_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_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (1 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_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_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_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_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ @@ -178036,7 +177958,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (1 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_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_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_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_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -178071,7 +177993,7 @@ 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 (31 ms total) +24: [----------] 64 tests from Pme_SolveTest (23 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_ @@ -178103,7 +178025,7 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_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_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (5 ms) +24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ @@ -178153,7 +178075,7 @@ 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 (1 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: @@ -178199,10 +178121,10 @@ 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_ (1 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 (14 ms total) +24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (7 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_ @@ -178234,9 +178156,9 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_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_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_ (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_ (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: @@ -178268,7 +178190,7 @@ 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_ (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 (2 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_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_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -178298,7 +178220,7 @@ 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_ @@ -178333,7 +178255,7 @@ 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 (16 ms total) +24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (13 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_ @@ -178365,7 +178287,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_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_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (4 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_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_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -178493,7 +178415,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (2 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_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_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -178509,7 +178431,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (1 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ @@ -178525,9 +178447,9 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_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_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (1 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_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: @@ -178541,7 +178463,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (1 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ @@ -178592,7 +178514,7 @@ 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 (29 ms total) +24: [----------] 64 tests from PmeDiffEps_SolveTest (22 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 @@ -178602,11 +178524,11 @@ 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 (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 (2 ms) +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 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (1 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 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 @@ -178658,7 +178580,7 @@ 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 (1 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 @@ -178680,7 +178602,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 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 (1 ms) +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 (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms @@ -178688,7 +178610,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (1 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom @@ -178728,7 +178650,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (1 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms @@ -178739,7 +178661,7 @@ 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 (35 ms total) +24: [----------] 72 tests from Pme_GatherTest (28 ms total) 24: 24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -178749,20 +178671,20 @@ 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 (4 ms) +24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (4 ms total) +24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (3 ms total) 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 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 @@ -178770,17 +178692,17 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (5 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (10 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (6 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 @@ -178790,23 +178712,23 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (4 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (8 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (3 ms) -24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (80 ms total) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) +24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (53 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 407 tests from 9 test suites ran. (654 ms total) +24: [==========] 407 tests from 9 test suites ran. (312 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_ @@ -178905,7 +178827,7 @@ 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 1.65 sec +24/81 Test #24: EwaldUnitTests ................................. Passed 0.93 sec test 25 Start 25: FFTUnitTests @@ -178916,27 +178838,27 @@ 25: [----------] Global test environment set-up. 25: [----------] 2 tests from ManyFFTTest 25: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (33 ms) +25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (10 ms) 25: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (70 ms) -25: [----------] 2 tests from ManyFFTTest (105 ms total) +25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (29 ms) +25: [----------] 2 tests from ManyFFTTest (40 ms total) 25: 25: [----------] 1 test from FFTTest 25: [ RUN ] FFTTest.Real2DLength18_15Test -25: [ OK ] FFTTest.Real2DLength18_15Test (20 ms) -25: [----------] 1 test from FFTTest (20 ms total) +25: [ OK ] FFTTest.Real2DLength18_15Test (6 ms) +25: [----------] 1 test from FFTTest (7 ms total) 25: 25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (1 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (1 ms) +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 (5 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (19 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (5 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (8 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 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 @@ -178944,22 +178866,22 @@ 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 (38 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (18 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (25 ms) -25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (103 ms total) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (26 ms) +25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (59 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 (2 ms) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 25: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (2 ms) 25: [----------] 2 tests from Works/ParameterizedFFTTest3D (4 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 15 tests from 4 test suites ran. (234 ms total) +25: [==========] 15 tests from 4 test suites ran. (112 ms total) 25: [ PASSED ] 15 tests. -25/81 Test #25: FFTUnitTests ................................... Passed 1.24 sec +25/81 Test #25: FFTUnitTests ................................... Passed 0.69 sec test 26 Start 26: GpuUtilsUnitTests @@ -179163,9 +179085,9 @@ 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. (2 ms total) 26: [ PASSED ] 64 tests. -26/81 Test #26: GpuUtilsUnitTests .............................. Passed 1.12 sec +26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.55 sec test 27 Start 27: HardwareUnitTests @@ -179176,19 +179098,19 @@ 27: [----------] Global test environment set-up. 27: [----------] 1 test from CpuInfoTest 27: [ RUN ] CpuInfoTest.SupportLevel -27: [ OK ] CpuInfoTest.SupportLevel (38 ms) -27: [----------] 1 test from CpuInfoTest (38 ms total) +27: [ OK ] CpuInfoTest.SupportLevel (30 ms) +27: [----------] 1 test from CpuInfoTest (30 ms total) 27: 27: [----------] 4 tests from HardwareTopologyTest 27: [ RUN ] HardwareTopologyTest.Execute -27: [ OK ] HardwareTopologyTest.Execute (63 ms) +27: [ OK ] HardwareTopologyTest.Execute (43 ms) 27: [ RUN ] HardwareTopologyTest.HwlocExecute -27: [ OK ] HardwareTopologyTest.HwlocExecute (76 ms) +27: [ OK ] HardwareTopologyTest.HwlocExecute (40 ms) 27: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (65 ms) +27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (44 ms) 27: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (80 ms) -27: [----------] 4 tests from HardwareTopologyTest (285 ms total) +27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (51 ms) +27: [----------] 4 tests from HardwareTopologyTest (180 ms total) 27: 27: [----------] 1 test from DevicesManagerTest 27: [ RUN ] DevicesManagerTest.Serialization @@ -179197,56 +179119,56 @@ 27: 27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (18 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (8 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (7 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (12 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 (47 ms total) +27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (6 ms total) 27: 27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (15 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (5 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 (7 ms) -27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (31 ms total) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) +27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) 27: 27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (6 ms) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (12 ms) -27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (19 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 (48 ms) -27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (48 ms total) +27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 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 (79 ms) -27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (79 ms total) +27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (2 ms total) 27: 27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 27: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (78 ms) -27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (79 ms total) +27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (16 ms) +27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (17 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 21 tests from 9 test suites ran. (630 ms total) +27: [==========] 21 tests from 9 test suites ran. (244 ms total) 27: [ PASSED ] 21 tests. -27/81 Test #27: HardwareUnitTests .............................. Passed 1.65 sec +27/81 Test #27: HardwareUnitTests .............................. Passed 0.73 sec test 28 Start 28: MathUnitTests @@ -179336,16 +179258,16 @@ 28: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 28: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect -28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (6 ms) +28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (39 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (32 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (51 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (31 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (10 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (2 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (2 ms) -28: [----------] 12 tests from DensitySimilarityTest (110 ms total) +28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) +28: [----------] 12 tests from DensitySimilarityTest (67 ms total) 28: 28: [----------] 6 tests from StructureSimilarityTest 28: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -179385,19 +179307,19 @@ 28: [ RUN ] FunctionTest.StaticLog2 28: [ OK ] FunctionTest.StaticLog2 (0 ms) 28: [ RUN ] FunctionTest.Log2I32Bit -28: [ OK ] FunctionTest.Log2I32Bit (7 ms) +28: [ OK ] FunctionTest.Log2I32Bit (0 ms) 28: [ RUN ] FunctionTest.Log2I64Bit -28: [ OK ] FunctionTest.Log2I64Bit (1 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 (4 ms) +28: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 28: [ RUN ] FunctionTest.InvsqrtDouble 28: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 28: [ RUN ] FunctionTest.InvsqrtInteger 28: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 28: [ RUN ] FunctionTest.InvcbrtFloat -28: [ OK ] FunctionTest.InvcbrtFloat (4 ms) +28: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 28: [ RUN ] FunctionTest.InvcbrtDouble 28: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 28: [ RUN ] FunctionTest.InvcbrtInteger @@ -179409,7 +179331,7 @@ 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 @@ -179424,7 +179346,7 @@ 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 28: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -28: [----------] 21 tests from FunctionTest (28 ms total) +28: [----------] 21 tests from FunctionTest (2 ms total) 28: 28: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 28: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -179863,7 +179785,7 @@ 28: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 28: [ RUN ] PaddedVectorTest/8.CanSwap 28: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) -28: [----------] 11 tests from PaddedVectorTest/8 (1 ms total) +28: [----------] 11 tests from PaddedVectorTest/8 (0 ms total) 28: 28: [----------] 11 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 28: [ RUN ] PaddedVectorTest/9.DefaultConstructorWorks @@ -179972,9 +179894,9 @@ 28: [----------] 39 tests from RVecTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 301 tests from 38 test suites ran. (144 ms total) +28: [==========] 301 tests from 38 test suites ran. (73 ms total) 28: [ PASSED ] 301 tests. -28/81 Test #28: MathUnitTests .................................. Passed 1.05 sec +28/81 Test #28: MathUnitTests .................................. Passed 0.62 sec test 29 Start 29: MdrunUtilityUnitTests @@ -180012,20 +179934,20 @@ 29: NOTE: Affinity setting failed. 29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (5 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (1 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 29: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 29: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 29: NOTE: Affinity setting for 1/2 threads failed. 29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -29: [----------] 17 tests from ThreadAffinityTest (9 ms total) +29: [----------] 17 tests from ThreadAffinityTest (5 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 17 tests from 1 test suite ran. (9 ms total) +29: [==========] 17 tests from 1 test suite ran. (5 ms total) 29: [ PASSED ] 17 tests. -29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.89 sec +29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.49 sec test 30 Start 30: MdrunUtilityMpiUnitTests @@ -180036,9 +179958,9 @@ 30: [----------] Global test environment set-up. 30: [----------] 6 tests from ThreadAffinityMultiRankTest 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (96 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (11 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (12 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled @@ -180047,7 +179969,7 @@ 30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -30: [----------] 6 tests from ThreadAffinityMultiRankTest (121 ms total) +30: [----------] 6 tests from ThreadAffinityMultiRankTest (13 ms total) 30: 30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly @@ -180057,19 +179979,19 @@ 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster 30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (0 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (5 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (0 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly 30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (0 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly 30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (0 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly 30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (0 ms) -30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (8 ms total) +30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 13 tests from 2 test suites ran. (130 ms total) +30: [==========] 13 tests from 2 test suites ran. (16 ms total) 30: [ PASSED ] 13 tests. -30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 1.15 sec +30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 0.49 sec test 31 Start 31: MDSpanTests @@ -180166,7 +180088,7 @@ 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 0.95 sec +31/81 Test #31: MDSpanTests .................................... Passed 0.47 sec test 32 Start 32: MdtypesUnitTest @@ -180188,10 +180110,10 @@ 32: 32: [----------] 2 tests from CheckpointDataTest 32: [ RUN ] CheckpointDataTest.SingleDataTest -32: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) +32: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 32: [ RUN ] CheckpointDataTest.MultiDataTest -32: [ OK ] CheckpointDataTest.MultiDataTest (11 ms) -32: [----------] 2 tests from CheckpointDataTest (12 ms total) +32: [ OK ] CheckpointDataTest.MultiDataTest (5 ms) +32: [----------] 2 tests from CheckpointDataTest (6 ms total) 32: 32: [----------] 7 tests from ForceBuffers 32: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -180380,9 +180302,9 @@ 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 93 tests from 6 test suites ran. (16 ms total) +32: [==========] 93 tests from 6 test suites ran. (10 ms total) 32: [ PASSED ] 93 tests. -32/81 Test #32: MdtypesUnitTest ................................ Passed 0.96 sec +32/81 Test #32: MdtypesUnitTest ................................ Passed 0.48 sec test 33 Start 33: OnlineHelpUnitTests @@ -180393,18 +180315,18 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from TextTableFormatterTest 33: [ RUN ] TextTableFormatterTest.HandlesBasicCase -33: [ OK ] TextTableFormatterTest.HandlesBasicCase (3 ms) +33: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -33: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (1 ms) +33: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesIndentation -33: [ OK ] TextTableFormatterTest.HandlesIndentation (6 ms) +33: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 33: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 33: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 33: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -33: [----------] 6 tests from TextTableFormatterTest (12 ms total) +33: [----------] 6 tests from TextTableFormatterTest (0 ms total) 33: 33: [----------] 3 tests from HelpManagerTest 33: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -180426,7 +180348,7 @@ 33: [ RUN ] HelpWriterContextTest.FormatsParagraphs 33: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs -33: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (1 ms) +33: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 33: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 33: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsLiteralText @@ -180445,12 +180367,12 @@ 33: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsTitles 33: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -33: [----------] 11 tests from HelpWriterContextTest (3 ms total) +33: [----------] 11 tests from HelpWriterContextTest (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 22 tests from 4 test suites ran. (16 ms total) +33: [==========] 22 tests from 4 test suites ran. (2 ms total) 33: [ PASSED ] 22 tests. -33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.99 sec +33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.46 sec test 34 Start 34: OptionsUnitTests @@ -180696,16 +180618,16 @@ 34: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 34: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 34: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 -34: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (19 ms) +34: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 34: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 34: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 34: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 34: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) -34: [----------] 5 tests from TreeValueSupportCheckTest (19 ms total) +34: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 34: 34: [----------] 6 tests from TreeValueSupportAdjustTest 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues -34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (4 ms) +34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues @@ -180716,7 +180638,7 @@ 34: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 34: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -34: [----------] 6 tests from TreeValueSupportAdjustTest (4 ms total) +34: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 34: 34: [----------] 7 tests from TreeValueSupportTest 34: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -180736,9 +180658,9 @@ 34: [----------] 7 tests from TreeValueSupportTest (0 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 111 tests from 18 test suites ran. (28 ms total) +34: [==========] 111 tests from 18 test suites ran. (5 ms total) 34: [ PASSED ] 111 tests. -34/81 Test #34: OptionsUnitTests ............................... Passed 0.90 sec +34/81 Test #34: OptionsUnitTests ............................... Passed 0.47 sec test 35 Start 35: PbcutilUnitTest @@ -180761,8 +180683,8 @@ 35: 35: [----------] 1 test from PbcTest 35: [ RUN ] PbcTest.CalcShiftsWorks -35: [ OK ] PbcTest.CalcShiftsWorks (4 ms) -35: [----------] 1 test from PbcTest (4 ms total) +35: [ OK ] PbcTest.CalcShiftsWorks (1 ms) +35: [----------] 1 test from PbcTest (1 ms total) 35: 35: [----------] 2 tests from PbcEnumsTest 35: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -180773,7 +180695,7 @@ 35: 35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (1 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 @@ -180787,7 +180709,7 @@ 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 (2 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 @@ -180807,7 +180729,7 @@ 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (2 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 @@ -180826,12 +180748,12 @@ 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 (12 ms total) +35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 33 tests from 5 test suites ran. (17 ms total) +35: [==========] 33 tests from 5 test suites ran. (8 ms total) 35: [ PASSED ] 33 tests. -35/81 Test #35: PbcutilUnitTest ................................ Passed 0.93 sec +35/81 Test #35: PbcutilUnitTest ................................ Passed 0.49 sec test 36 Start 36: RandomUnitTests @@ -180853,14 +180775,14 @@ 36: 36: [----------] 4 tests from GammaDistributionTest 36: [ RUN ] GammaDistributionTest.Output -36: [ OK ] GammaDistributionTest.Output (2 ms) +36: [ OK ] GammaDistributionTest.Output (0 ms) 36: [ RUN ] GammaDistributionTest.Logical 36: [ OK ] GammaDistributionTest.Logical (0 ms) 36: [ RUN ] GammaDistributionTest.Reset 36: [ OK ] GammaDistributionTest.Reset (0 ms) 36: [ RUN ] GammaDistributionTest.AltParam 36: [ OK ] GammaDistributionTest.AltParam (0 ms) -36: [----------] 4 tests from GammaDistributionTest (2 ms total) +36: [----------] 4 tests from GammaDistributionTest (0 ms total) 36: 36: [----------] 4 tests from NormalDistributionTest 36: [ RUN ] NormalDistributionTest.Output @@ -180880,7 +180802,7 @@ 36: 36: [----------] 6 tests from TabulatedNormalDistributionTest 36: [ RUN ] TabulatedNormalDistributionTest.Output14 -36: [ OK ] TabulatedNormalDistributionTest.Output14 (2 ms) +36: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.Output16 36: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 @@ -180891,7 +180813,7 @@ 36: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.AltParam 36: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -36: [----------] 6 tests from TabulatedNormalDistributionTest (3 ms total) +36: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 36: 36: [----------] 1 test from TabulatedNormalDistributionTableTest 36: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties @@ -180902,7 +180824,7 @@ 36: [ RUN ] ThreeFry2x64Test.Logical 36: [ OK ] ThreeFry2x64Test.Logical (0 ms) 36: [ RUN ] ThreeFry2x64Test.InternalCounterSequence -36: [ OK ] ThreeFry2x64Test.InternalCounterSequence (2 ms) +36: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 36: [ RUN ] ThreeFry2x64Test.Reseed 36: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 36: [ RUN ] ThreeFry2x64Test.Discard @@ -180911,7 +180833,7 @@ 36: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 36: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 36: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) -36: [----------] 6 tests from ThreeFry2x64Test (2 ms total) +36: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 36: 36: [----------] 4 tests from UniformIntDistributionTest 36: [ RUN ] UniformIntDistributionTest.Output @@ -180959,9 +180881,9 @@ 36: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 44 tests from 10 test suites ran. (11 ms total) +36: [==========] 44 tests from 10 test suites ran. (3 ms total) 36: [ PASSED ] 44 tests. -36/81 Test #36: RandomUnitTests ................................ Passed 1.01 sec +36/81 Test #36: RandomUnitTests ................................ Passed 0.50 sec test 37 Start 37: RestraintTests @@ -180978,7 +180900,7 @@ 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 0.89 sec +37/81 Test #37: RestraintTests ................................. Passed 0.48 sec test 38 Start 38: TableUnitTests @@ -180989,26 +180911,26 @@ 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 (2 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 (1 ms) 38: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput -38: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (5 ms) +38: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 38: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr -38: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (1 ms) +38: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/0.TwoFunctions -38: [ OK ] SplineTableTest/0.TwoFunctions (32 ms) +38: [ OK ] SplineTableTest/0.TwoFunctions (26 ms) 38: [ RUN ] SplineTableTest/0.ThreeFunctions -38: [ OK ] SplineTableTest/0.ThreeFunctions (36 ms) +38: [ OK ] SplineTableTest/0.ThreeFunctions (29 ms) 38: [ RUN ] SplineTableTest/0.Simd 38: [ OK ] SplineTableTest/0.Simd (6 ms) 38: [ RUN ] SplineTableTest/0.SimdTwoFunctions -38: [ OK ] SplineTableTest/0.SimdTwoFunctions (30 ms) -38: [----------] 10 tests from SplineTableTest/0 (132 ms total) +38: [ OK ] SplineTableTest/0.SimdTwoFunctions (23 ms) +38: [----------] 10 tests from SplineTableTest/0 (105 ms total) 38: 38: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 38: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -181024,19 +180946,19 @@ 38: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 38: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/1.TwoFunctions -38: [ OK ] SplineTableTest/1.TwoFunctions (4 ms) +38: [ OK ] SplineTableTest/1.TwoFunctions (3 ms) 38: [ RUN ] SplineTableTest/1.ThreeFunctions 38: [ OK ] SplineTableTest/1.ThreeFunctions (4 ms) 38: [ RUN ] SplineTableTest/1.Simd 38: [ OK ] SplineTableTest/1.Simd (1 ms) 38: [ RUN ] SplineTableTest/1.SimdTwoFunctions 38: [ OK ] SplineTableTest/1.SimdTwoFunctions (3 ms) -38: [----------] 10 tests from SplineTableTest/1 (21 ms total) +38: [----------] 10 tests from SplineTableTest/1 (18 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 20 tests from 2 test suites ran. (154 ms total) +38: [==========] 20 tests from 2 test suites ran. (123 ms total) 38: [ PASSED ] 20 tests. -38/81 Test #38: TableUnitTests ................................. Passed 1.15 sec +38/81 Test #38: TableUnitTests ................................. Passed 0.61 sec test 39 Start 39: TaskAssignmentUnitTests @@ -181047,10 +180969,10 @@ 39: [----------] Global test environment set-up. 39: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 39: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork -39: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (1 ms) +39: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 39: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 39: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) -39: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (1 ms total) +39: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 39: 39: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 39: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow @@ -181058,9 +180980,9 @@ 39: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 3 tests from 2 test suites ran. (2 ms total) +39: [==========] 3 tests from 2 test suites ran. (0 ms total) 39: [ PASSED ] 3 tests. -39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.78 sec +39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.52 sec test 40 Start 40: GmxTimingTests @@ -181079,15 +181001,15 @@ 40: [ RUN ] TimingTest.SubElementNoCountingWorks 40: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 40: [ RUN ] TimingTest.RunWallCycle -40: [ OK ] TimingTest.RunWallCycle (2 ms) +40: [ OK ] TimingTest.RunWallCycle (1 ms) 40: [ RUN ] TimingTest.RunWallCycleSub 40: [ OK ] TimingTest.RunWallCycleSub (0 ms) -40: [----------] 6 tests from TimingTest (2 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. (2 ms total) +40: [==========] 6 tests from 1 test suite ran. (1 ms total) 40: [ PASSED ] 6 tests. -40/81 Test #40: GmxTimingTests ................................. Passed 0.98 sec +40/81 Test #40: GmxTimingTests ................................. Passed 0.50 sec test 41 Start 41: TopologyTest @@ -181142,9 +181064,9 @@ 41: 41: [----------] 13 tests from StringTableTest 41: [ RUN ] StringTableTest.AddSingleEntry -41: [ OK ] StringTableTest.AddSingleEntry (6 ms) +41: [ OK ] StringTableTest.AddSingleEntry (0 ms) 41: [ RUN ] StringTableTest.CanAccessWithAt -41: [ OK ] StringTableTest.CanAccessWithAt (2 ms) +41: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 41: [ RUN ] StringTableTest.CanAccessWithBracket 41: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 41: [ RUN ] StringTableTest.ThrowsOutOfRange @@ -181152,11 +181074,11 @@ 41: [ RUN ] StringTableTest.StringCompareIsCorrect 41: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 41: [ RUN ] StringTableTest.AddTwoDistinctEntries -41: [ OK ] StringTableTest.AddTwoDistinctEntries (2 ms) +41: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 41: [ RUN ] StringTableTest.TryToAddDuplicates 41: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 41: [ RUN ] StringTableTest.AddLargeNumberOfEntries -41: [ OK ] StringTableTest.AddLargeNumberOfEntries (1 ms) +41: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 41: [ RUN ] StringTableTest.NoDuplicatesInLargeTable 41: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 41: [ RUN ] StringTableTest.CanWriteToBuffer @@ -181167,7 +181089,7 @@ 41: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 41: [ RUN ] StringTableTest.CanCopyToLegacyTable 41: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -41: [----------] 13 tests from StringTableTest (14 ms total) +41: [----------] 13 tests from StringTableTest (1 ms total) 41: 41: [----------] 6 tests from LegacySymtabTest 41: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -181198,9 +181120,9 @@ 41: [----------] 5 tests from TopSortTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 40 tests from 7 test suites ran. (15 ms total) +41: [==========] 40 tests from 7 test suites ran. (2 ms total) 41: [ PASSED ] 40 tests. -41/81 Test #41: TopologyTest ................................... Passed 0.92 sec +41/81 Test #41: TopologyTest ................................... Passed 0.51 sec test 42 Start 42: PullTest @@ -181231,7 +181153,7 @@ 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 0.82 sec +42/81 Test #42: PullTest ....................................... Passed 0.49 sec test 43 Start 43: SimdUnitTests @@ -181632,15 +181554,15 @@ 43: [ RUN ] SimdMathTest.sqrt 43: [ OK ] SimdMathTest.sqrt (0 ms) 43: [ RUN ] SimdMathTest.sqrtUnsafe -43: [ OK ] SimdMathTest.sqrtUnsafe (13 ms) +43: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 43: [ RUN ] SimdMathTest.inv -43: [ OK ] SimdMathTest.inv (7 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: [ RUN ] SimdMathTest.invcbrt -43: [ OK ] SimdMathTest.invcbrt (1 ms) +43: [ OK ] SimdMathTest.invcbrt (3 ms) 43: [ RUN ] SimdMathTest.log2 43: [ OK ] SimdMathTest.log2 (0 ms) 43: [ RUN ] SimdMathTest.log @@ -181650,7 +181572,7 @@ 43: [ RUN ] SimdMathTest.exp2Unsafe 43: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 43: [ RUN ] SimdMathTest.exp -43: [ OK ] SimdMathTest.exp (15 ms) +43: [ OK ] SimdMathTest.exp (3 ms) 43: [ RUN ] SimdMathTest.expUnsafe 43: [ OK ] SimdMathTest.expUnsafe (0 ms) 43: [ RUN ] SimdMathTest.pow @@ -181660,11 +181582,11 @@ 43: [ RUN ] SimdMathTest.erf 43: [ OK ] SimdMathTest.erf (1 ms) 43: [ RUN ] SimdMathTest.erfc -43: [ OK ] SimdMathTest.erfc (14 ms) +43: [ OK ] SimdMathTest.erfc (2 ms) 43: [ RUN ] SimdMathTest.sin 43: [ OK ] SimdMathTest.sin (1 ms) 43: [ RUN ] SimdMathTest.cos -43: [ OK ] SimdMathTest.cos (7 ms) +43: [ OK ] SimdMathTest.cos (1 ms) 43: [ RUN ] SimdMathTest.tan 43: [ OK ] SimdMathTest.tan (1 ms) 43: [ RUN ] SimdMathTest.asin @@ -181672,11 +181594,11 @@ 43: [ RUN ] SimdMathTest.acos 43: [ OK ] SimdMathTest.acos (1 ms) 43: [ RUN ] SimdMathTest.atan -43: [ OK ] SimdMathTest.atan (0 ms) +43: [ OK ] SimdMathTest.atan (1 ms) 43: [ RUN ] SimdMathTest.atan2 43: [ OK ] SimdMathTest.atan2 (0 ms) 43: [ RUN ] SimdMathTest.pmeForceCorrection -43: [ OK ] SimdMathTest.pmeForceCorrection (13 ms) +43: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrection 43: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 43: [ RUN ] SimdMathTest.invsqrtSingleAccuracy @@ -181688,11 +181610,11 @@ 43: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.invSingleAccuracy -43: [ OK ] SimdMathTest.invSingleAccuracy (10 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 (10 ms) +43: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.log2SingleAccuracy 43: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.logSingleAccuracy @@ -181704,34 +181626,34 @@ 43: [ RUN ] SimdMathTest.expSingleAccuracy 43: [ OK ] SimdMathTest.expSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe -43: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (14 ms) +43: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.powSingleAccuracy 43: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.erfSingleAccuracy -43: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.erfSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.erfcSingleAccuracy 43: [ OK ] SimdMathTest.erfcSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.sinSingleAccuracy -43: [ OK ] SimdMathTest.sinSingleAccuracy (13 ms) +43: [ OK ] SimdMathTest.sinSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.cosSingleAccuracy 43: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.tanSingleAccuracy 43: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.asinSingleAccuracy -43: [ OK ] SimdMathTest.asinSingleAccuracy (9 ms) +43: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.acosSingleAccuracy -43: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.atanSingleAccuracy 43: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.atan2SingleAccuracy 43: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy -43: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (1 ms) +43: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy -43: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (8 ms) -43: [----------] 56 tests from SimdMathTest (178 ms total) +43: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) +43: [----------] 56 tests from SimdMathTest (61 ms total) 43: 43: [----------] 1 test from EmptyArrayRefTest 43: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -181883,9 +181805,9 @@ 43: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 288 tests from 22 test suites ran. (181 ms total) +43: [==========] 288 tests from 22 test suites ran. (64 ms total) 43: [ PASSED ] 288 tests. -43/81 Test #43: SimdUnitTests .................................. Passed 0.90 sec +43/81 Test #43: SimdUnitTests .................................. Passed 0.57 sec test 44 Start 44: CompatibilityHelpersTests @@ -181933,7 +181855,7 @@ 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 0.67 sec +44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.48 sec test 45 Start 45: GmxAnaTest @@ -181974,8 +181896,8 @@ 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 (1884 ms) -45: [----------] 1 test from GmxChiTest (2161 ms total) +45: [ OK ] GmxChiTest.gmxchiWorksWithAll (994 ms) +45: [----------] 1 test from GmxChiTest (1123 ms total) 45: 45: [----------] 10 tests from MindistTest 45: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -181989,7 +181911,7 @@ 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 (55 ms) +45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (16 ms) 45: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -182038,7 +181960,7 @@ 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' 45: Selected 2: 'atom3' -45: [ OK ] MindistTest.ngWorks (1 ms) +45: [ OK ] MindistTest.ngWorks (0 ms) 45: [ RUN ] MindistTest.groupWorks 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -182086,7 +182008,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 3: 'atoms12' 45: Selected 2: 'atom3' -45: [ OK ] MindistTest.resPerTimeWorks (2 ms) +45: [ OK ] MindistTest.resPerTimeWorks (0 ms) 45: [ RUN ] MindistTest.matrixWorks 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -182099,7 +182021,7 @@ 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 (65 ms total) +45: [----------] 10 tests from MindistTest (23 ms total) 45: 45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -182109,21 +182031,21 @@ 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 (11 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (5 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements 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 (5 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (2 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements 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 (2 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -182131,7 +182053,7 @@ 45: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 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/3 (5 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -182146,13 +182068,13 @@ 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/5 (7 ms) -45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (34 ms total) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (13 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 22 tests from 4 test suites ran. (2261 ms total) +45: [==========] 22 tests from 4 test suites ran. (1161 ms total) 45: [ PASSED ] 22 tests. -45/81 Test #45: GmxAnaTest ..................................... Passed 3.11 sec +45/81 Test #45: GmxAnaTest ..................................... Passed 1.64 sec test 46 Start 46: GmxPreprocessTests @@ -182163,11 +182085,11 @@ 46: [----------] Global test environment set-up. 46: [----------] 4 tests from GenconfTest 46: [ RUN ] GenconfTest.nbox_Works -46: [ OK ] GenconfTest.nbox_Works (15 ms) +46: [ OK ] GenconfTest.nbox_Works (0 ms) 46: [ RUN ] GenconfTest.nbox_norenumber_Works -46: [ OK ] GenconfTest.nbox_norenumber_Works (1 ms) +46: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 46: [ RUN ] GenconfTest.nbox_dist_Works -46: [ OK ] GenconfTest.nbox_dist_Works (6 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 @@ -182181,8 +182103,8 @@ 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 (8 ms) -46: [----------] 4 tests from GenconfTest (32 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 @@ -182226,7 +182148,7 @@ 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 1006457467 +46: Setting the LD random seed to -268471312 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -182244,7 +182166,7 @@ 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 (671 ms) +46: [ OK ] GenionTest.HighConcentrationIonPlacement (438 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]: @@ -182270,7 +182192,7 @@ 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 -537483393 +46: Setting the LD random seed to -1445906 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -182285,8 +182207,8 @@ 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 (853 ms) -46: [----------] 2 tests from GenionTest (1524 ms total) +46: [ OK ] GenionTest.NoIonPlacement (422 ms) +46: [----------] 2 tests from GenionTest (860 ms total) 46: 46: [----------] 1 test from GenRestrTest 46: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -182304,8 +182226,8 @@ 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 (6 ms) -46: [----------] 1 test from GenRestrTest (6 ms total) +46: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) +46: [----------] 1 test from GenRestrTest (2 ms total) 46: 46: [----------] 9 tests from PreprocessingAtomTypesTest 46: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -182373,7 +182295,7 @@ 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 -229942 +46: Setting the LD random seed to -1090520195 46: 46: Generated 10 of the 10 non-bonded parameter combinations 46: @@ -182381,7 +182303,7 @@ 46: 46: Excluding 0 bonded neighbours molecule type 'A' 46: -46: Setting gen_seed to -422133810 +46: Setting gen_seed to -20189697 46: 46: Velocities were taken from a Maxwell distribution at 300 K 46: Analysing residue names: @@ -182397,8 +182319,8 @@ 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 (17 ms) -46: [----------] 1 test from GromppDirectiveTest (18 ms total) +46: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (5 ms) +46: [----------] 1 test from GromppDirectiveTest (5 ms total) 46: 46: [----------] 5 tests from InsertMoleculesTest 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -182465,7 +182387,7 @@ 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 (3 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -182497,7 +182419,7 @@ 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 (3 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -182532,7 +182454,7 @@ 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 (15 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (10 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 46: Initialising inter-atomic distances... 46: @@ -182567,8 +182489,8 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 46: 46: Output configuration contains 6 atoms in 3 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (8 ms) -46: [----------] 5 tests from InsertMoleculesTest (35 ms total) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (2 ms) +46: [----------] 5 tests from InsertMoleculesTest (18 ms total) 46: 46: [----------] 34 tests from GetIrTest 46: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines @@ -182579,7 +182501,7 @@ 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.HandlesDifferentKindsOfMdpLines (6 ms) +46: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (3 ms) 46: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 46: [ RUN ] GetIrTest.AcceptsKeyWithoutValue @@ -182588,7 +182510,7 @@ 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 (6 ms) +46: [ OK ] GetIrTest.AcceptsKeyWithoutValue (3 ms) 46: [ RUN ] GetIrTest.RejectsValueWithoutKey 46: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 46: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -182599,14 +182521,14 @@ 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 (6 ms) +46: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 46: [ RUN ] GetIrTest.AcceptsEmptyLines 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/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 (7 ms) +46: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 46: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -182617,7 +182539,7 @@ 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 (8 ms) +46: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 46: [ RUN ] GetIrTest.MtsCheckNstenergy 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -182632,7 +182554,7 @@ 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 (4 ms) +46: [ OK ] GetIrTest.MtsCheckNstenergy (2 ms) 46: [ RUN ] GetIrTest.MtsCheckNstpcouple 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -182664,7 +182586,7 @@ 46: compressibility must be > 0 when using pressure coupling Berendsen 46: 46: -46: [ OK ] GetIrTest.MtsCheckNstpcouple (4 ms) +46: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) 46: [ RUN ] GetIrTest.MtsCheckNstdhdl 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -182684,28 +182606,28 @@ 46: Lambda state must be set, either with init-lambda-state or with 46: init-lambda 46: -46: [ OK ] GetIrTest.MtsCheckNstdhdl (4 ms) +46: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 46: [ RUN ] GetIrTest.AcceptsElectricField 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/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 (6 ms) +46: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 46: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/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 (6 ms) +46: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 46: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/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 (6 ms) +46: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 46: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 46: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -182714,7 +182636,7 @@ 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 (6 ms) +46: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 46: [ RUN ] GetIrTest.RejectsImplicitSolventYes 46: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 46: [ RUN ] GetIrTest.AcceptsMimic @@ -182723,7 +182645,7 @@ 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.AcceptsMimic (9 ms) +46: [ OK ] GetIrTest.AcceptsMimic (2 ms) 46: [ RUN ] GetIrTest.AcceptsTransformationCoord 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -182737,7 +182659,7 @@ 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 (11 ms) +46: [ OK ] GetIrTest.AcceptsTransformationCoord (2 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]: @@ -182748,7 +182670,7 @@ 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 (5 ms) +46: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (2 ms) 46: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -182760,7 +182682,7 @@ 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.InvalidPullCoordWithConstraintInTransformationExpression (5 ms) +46: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 46: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -182772,7 +182694,7 @@ 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.InvalidTransformationCoordDxValue (9 ms) +46: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) 46: [ RUN ] GetIrTest.MissingTransformationCoordExpression 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -182784,15 +182706,15 @@ 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 (5 ms) +46: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) +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 (2 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 (2 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/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -182802,7 +182724,7 @@ 46: potentials. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (4 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/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -182811,7 +182733,7 @@ 46: after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (4 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -182820,7 +182742,7 @@ 46: after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (4 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 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]: @@ -182829,7 +182751,7 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (4 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 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]: @@ -182838,12 +182760,12 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (4 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) -46: [----------] 34 tests from GetIrTest (182 ms total) +46: [----------] 34 tests from GetIrTest (70 ms total) 46: 46: [----------] 5 tests from SolvateTest 46: [ RUN ] SolvateTest.cs_box_Works @@ -182885,7 +182807,7 @@ 46: Density : 1056.36 (g/l) 46: Number of solvent molecules: 47 46: -46: [ OK ] SolvateTest.cs_box_Works (26 ms) +46: [ OK ] SolvateTest.cs_box_Works (8 ms) 46: [ RUN ] SolvateTest.cs_cp_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -182927,7 +182849,7 @@ 46: Density : 974.777 (g/l) 46: Number of solvent molecules: 886 46: -46: [ OK ] SolvateTest.cs_cp_Works (119 ms) +46: [ OK ] SolvateTest.cs_cp_Works (42 ms) 46: [ RUN ] SolvateTest.cs_cp_p_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -182971,7 +182893,7 @@ 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 (106 ms) +46: [ OK ] SolvateTest.cs_cp_p_Works (53 ms) 46: [ RUN ] SolvateTest.shell_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -183014,7 +182936,7 @@ 46: Density : 279.3 (g/l) 46: Number of solvent molecules: 252 46: -46: [ OK ] SolvateTest.shell_Works (28 ms) +46: [ OK ] SolvateTest.shell_Works (25 ms) 46: [ RUN ] SolvateTest.update_Topology_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -183060,8 +182982,8 @@ 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 (487 ms) -46: [----------] 5 tests from SolvateTest (771 ms total) +46: [ OK ] SolvateTest.update_Topology_Works (206 ms) +46: [----------] 5 tests from SolvateTest (336 ms total) 46: 46: [----------] 1 test from TopDirTests 46: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -183074,43 +182996,43 @@ 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 (14 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (25 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 (13 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (4 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 (11 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (5 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 (5 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (3 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 (3 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (2 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 (4 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 (6 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (11 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 @@ -183122,7 +183044,7 @@ 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 (4 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (3 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 46: 46: Select a group for output: @@ -183132,7 +183054,7 @@ 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 (11 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (4 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 46: 46: Select a group for output: @@ -183142,7 +183064,7 @@ 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 (10 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (4 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 46: 46: Select a group for output: @@ -183152,7 +183074,7 @@ 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 (10 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (4 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 46: 46: Select a group for output: @@ -183162,7 +183084,7 @@ 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 (4 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (2 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 46: 46: Select a group for output: @@ -183172,7 +183094,7 @@ 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 (5 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (2 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 46: 46: Select a group for output: @@ -183182,7 +183104,7 @@ 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 (5 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (2 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 46: 46: Select a group for output: @@ -183192,7 +183114,7 @@ 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 (5 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (2 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 46: 46: Select a group for output: @@ -183202,7 +183124,7 @@ 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 (5 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (2 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 46: 46: Select a group for output: @@ -183212,13 +183134,13 @@ 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 (5 ms) -46: [----------] 18 tests from SinglePeptideFragments/EditconfTest (160 ms total) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (2 ms) +46: [----------] 18 tests from SinglePeptideFragments/EditconfTest (89 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 90 tests from 11 test suites ran. (2732 ms total) +46: [==========] 90 tests from 11 test suites ran. (1386 ms total) 46: [ PASSED ] 90 tests. -46/81 Test #46: GmxPreprocessTests ............................. Passed 3.76 sec +46/81 Test #46: GmxPreprocessTests ............................. Passed 1.92 sec test 47 Start 47: Pdb2gmx1Test @@ -183307,7 +183229,7 @@ 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 (137 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (59 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 @@ -183390,7 +183312,7 @@ 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 (124 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (66 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 @@ -183469,7 +183391,7 @@ 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 (116 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (61 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 @@ -183550,7 +183472,7 @@ 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 (109 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (56 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 @@ -183633,7 +183555,7 @@ 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 (323 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (242 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 @@ -183716,7 +183638,7 @@ 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 (72 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (60 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 @@ -183802,7 +183724,7 @@ 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 (75 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (66 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 @@ -183884,7 +183806,7 @@ 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 (84 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 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 @@ -183968,7 +183890,7 @@ 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 (79 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (56 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 @@ -184054,7 +183976,7 @@ 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 (324 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (259 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 @@ -184134,7 +184056,7 @@ 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 (58 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 @@ -184217,7 +184139,7 @@ 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 (81 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (63 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 @@ -184296,7 +184218,7 @@ 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 (69 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (51 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 @@ -184377,7 +184299,7 @@ 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 (58 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 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 @@ -184460,7 +184382,7 @@ 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 (306 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (263 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 @@ -184543,7 +184465,7 @@ 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 (85 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (55 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 @@ -184629,7 +184551,7 @@ 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 (81 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (62 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 @@ -184711,7 +184633,7 @@ 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 (74 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (57 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 @@ -184795,7 +184717,7 @@ 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 (61 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (52 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 @@ -184881,7 +184803,7 @@ 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 (318 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (267 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 @@ -184961,7 +184883,7 @@ 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 (69 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (50 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 @@ -185044,7 +184966,7 @@ 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 (97 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (56 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 @@ -185123,7 +185045,7 @@ 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 (78 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (52 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 @@ -185204,7 +185126,7 @@ 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 (60 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (49 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 @@ -185287,7 +185209,7 @@ 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 (295 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (236 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 @@ -185370,7 +185292,7 @@ 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 (102 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (59 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 @@ -185456,7 +185378,7 @@ 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 (96 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (72 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 @@ -185538,7 +185460,7 @@ 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 (80 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 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 @@ -185622,7 +185544,7 @@ 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 (69 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (58 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 @@ -185708,13 +185630,13 @@ 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 (363 ms) -47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (3984 ms total) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (278 ms) +47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2955 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 30 tests from 1 test suite ran. (3985 ms total) +47: [==========] 30 tests from 1 test suite ran. (2955 ms total) 47: [ PASSED ] 30 tests. -47/81 Test #47: Pdb2gmx1Test ................................... Passed 4.70 sec +47/81 Test #47: Pdb2gmx1Test ................................... Passed 3.51 sec test 48 Start 48: Pdb2gmx2Test @@ -185939,7 +185861,7 @@ 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 (80 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (57 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 @@ -186158,7 +186080,7 @@ 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 (84 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 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 @@ -186373,7 +186295,7 @@ 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 (77 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (62 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 @@ -186809,7 +186731,7 @@ 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 (177 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (167 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 @@ -187028,7 +186950,7 @@ 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 (70 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (65 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 @@ -187250,7 +187172,7 @@ 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 (75 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (69 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 @@ -187468,7 +187390,7 @@ 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 (70 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 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 @@ -187688,7 +187610,7 @@ 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 (70 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (62 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 @@ -187910,7 +187832,7 @@ 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 (177 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (174 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 @@ -188126,7 +188048,7 @@ 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 (64 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (61 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 @@ -188345,7 +188267,7 @@ 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 (79 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (67 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 @@ -188560,7 +188482,7 @@ 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 (59 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 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 @@ -188777,7 +188699,7 @@ 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 (64 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (61 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 @@ -188996,7 +188918,7 @@ 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 (169 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (166 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 @@ -189215,7 +189137,7 @@ 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 (70 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (62 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 @@ -189437,7 +189359,7 @@ 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 (70 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (71 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 @@ -189655,7 +189577,7 @@ 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 (71 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 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 @@ -189875,7 +189797,7 @@ 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 (70 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (63 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 @@ -190097,8 +190019,8 @@ 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 (194 ms) -48: [----------] 20 tests from G43a1/Pdb2gmxTest (1863 ms total) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (169 ms) +48: [----------] 20 tests from G43a1/Pdb2gmxTest (1699 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 @@ -190326,7 +190248,7 @@ 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 (73 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (71 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 @@ -190555,7 +190477,7 @@ 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 (81 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (74 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 @@ -190780,7 +190702,7 @@ 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 (66 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (70 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 @@ -191007,7 +190929,7 @@ 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 (63 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (69 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 @@ -191236,7 +191158,7 @@ 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 (228 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (168 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 @@ -191465,7 +191387,7 @@ 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 (88 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (69 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 @@ -191697,7 +191619,7 @@ 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 (94 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (79 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 @@ -191925,7 +191847,7 @@ 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 (91 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (73 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 @@ -192155,7 +192077,7 @@ 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 (96 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (68 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 @@ -192387,7 +192309,7 @@ 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 (230 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (178 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 @@ -192613,7 +192535,7 @@ 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 (94 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (71 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 @@ -192842,7 +192764,7 @@ 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 (103 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (76 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 @@ -193067,7 +192989,7 @@ 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 (106 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (72 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 @@ -193294,7 +193216,7 @@ 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 (79 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (68 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 @@ -193523,7 +193445,7 @@ 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 (229 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (171 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 @@ -193752,7 +193674,7 @@ 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 (84 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (70 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 @@ -193984,7 +193906,7 @@ 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 (99 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (79 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 @@ -194212,7 +194134,7 @@ 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 (89 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (73 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 @@ -194442,7 +194364,7 @@ 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 (86 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (71 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 @@ -194674,13 +194596,13 @@ 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 (238 ms) -48: [----------] 20 tests from G53a6/Pdb2gmxTest (2327 ms total) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (178 ms) +48: [----------] 20 tests from G53a6/Pdb2gmxTest (1861 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 40 tests from 2 test suites ran. (4191 ms total) +48: [==========] 40 tests from 2 test suites ran. (3560 ms total) 48: [ PASSED ] 40 tests. -48/81 Test #48: Pdb2gmx2Test ................................... Passed 5.10 sec +48/81 Test #48: Pdb2gmx2Test ................................... Passed 4.17 sec test 49 Start 49: Pdb2gmx3Test @@ -194780,7 +194702,7 @@ 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 (114 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (64 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 @@ -194874,7 +194796,7 @@ 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 (83 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (70 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 @@ -194964,7 +194886,7 @@ 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 (80 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 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 @@ -195056,7 +194978,7 @@ 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 (79 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (63 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 @@ -195150,7 +195072,7 @@ 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 (313 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (239 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 @@ -195244,7 +195166,7 @@ 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 (92 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (72 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 @@ -195341,7 +195263,7 @@ 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 (99 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (70 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 @@ -195434,7 +195356,7 @@ 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 (85 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (72 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 @@ -195529,7 +195451,7 @@ 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 (79 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (61 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 @@ -195626,8 +195548,8 @@ 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 (326 ms) -49: [----------] 10 tests from Amber/Pdb2gmxTest (1361 ms total) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (279 ms) +49: [----------] 10 tests from Amber/Pdb2gmxTest (1061 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 @@ -195705,8 +195627,8 @@ 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 (33 ms) -49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (33 ms total) +49: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (25 ms) +49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (25 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 @@ -195806,7 +195728,7 @@ 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 (74 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (57 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 @@ -196004,7 +195926,7 @@ 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 (74 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 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 @@ -196103,7 +196025,7 @@ 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 (74 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 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 @@ -196204,7 +196126,7 @@ 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 (342 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (212 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 @@ -196291,7 +196213,7 @@ 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 (44 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (26 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 @@ -196392,7 +196314,7 @@ 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 (82 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (60 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 @@ -196496,7 +196418,7 @@ 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 (93 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (74 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 @@ -196596,7 +196518,7 @@ 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 (142 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (67 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 @@ -196698,7 +196620,7 @@ 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 (84 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (61 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 @@ -196802,7 +196724,7 @@ 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 (345 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (255 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 @@ -196892,8 +196814,8 @@ 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 (46 ms) -49: [----------] 12 tests from Charmm/Pdb2gmxTest (1480 ms total) +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 (1044 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 @@ -197007,7 +196929,7 @@ 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 (84 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (69 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 @@ -197201,7 +197123,7 @@ 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 (63 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (53 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 @@ -197313,7 +197235,7 @@ 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 (83 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (65 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 @@ -197507,7 +197429,7 @@ 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 (70 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (58 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 @@ -197625,7 +197547,7 @@ 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 (81 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (67 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 @@ -197863,7 +197785,7 @@ 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 (70 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (56 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 @@ -197969,7 +197891,7 @@ 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 (77 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (67 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 @@ -198120,8 +198042,8 @@ 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 (70 ms) -49: [----------] 8 tests from ChainSep/Pdb2gmxTest (601 ms total) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (55 ms) +49: [----------] 8 tests from ChainSep/Pdb2gmxTest (494 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 @@ -198265,7 +198187,7 @@ 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 (46 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (36 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 @@ -198407,7 +198329,7 @@ 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 (44 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (37 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 @@ -198549,7 +198471,7 @@ 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 (51 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (34 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 @@ -198691,8 +198613,8 @@ 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 (46 ms) -49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (189 ms total) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (33 ms) +49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (142 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 @@ -198949,7 +198871,7 @@ 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 (2111 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (1804 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 @@ -199036,7 +198958,7 @@ 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 (555 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (229 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 @@ -199216,7 +199138,7 @@ 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 (4680 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (3599 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 @@ -199303,13 +199225,13 @@ 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 (273 ms) -49: [----------] 4 tests from Cyclic/Pdb2gmxTest (7620 ms total) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (308 ms) +49: [----------] 4 tests from Cyclic/Pdb2gmxTest (5943 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 39 tests from 6 test suites ran. (11287 ms total) +49: [==========] 39 tests from 6 test suites ran. (8711 ms total) 49: [ PASSED ] 39 tests. -49/81 Test #49: Pdb2gmx3Test ................................... Passed 12.21 sec +49/81 Test #49: Pdb2gmx3Test ................................... Passed 9.36 sec test 50 Start 50: CorrelationsTest @@ -199320,26 +199242,26 @@ 50: [----------] Global test environment set-up. 50: [----------] 10 tests from AutocorrTest 50: [ RUN ] AutocorrTest.EacNormal -50: [ OK ] AutocorrTest.EacNormal (146 ms) +50: [ OK ] AutocorrTest.EacNormal (133 ms) 50: [ RUN ] AutocorrTest.EacNoNormalize -50: [ OK ] AutocorrTest.EacNoNormalize (53 ms) +50: [ OK ] AutocorrTest.EacNoNormalize (63 ms) 50: [ RUN ] AutocorrTest.EacCos -50: [ OK ] AutocorrTest.EacCos (106 ms) +50: [ OK ] AutocorrTest.EacCos (129 ms) 50: [ RUN ] AutocorrTest.EacVector -50: [ OK ] AutocorrTest.EacVector (162 ms) +50: [ OK ] AutocorrTest.EacVector (199 ms) 50: [ RUN ] AutocorrTest.EacRcross -50: [ OK ] AutocorrTest.EacRcross (7 ms) +50: [ OK ] AutocorrTest.EacRcross (6 ms) 50: [ RUN ] AutocorrTest.EacP0 -50: [ OK ] AutocorrTest.EacP0 (153 ms) +50: [ OK ] AutocorrTest.EacP0 (189 ms) 50: [ RUN ] AutocorrTest.EacP1 -50: [ OK ] AutocorrTest.EacP1 (159 ms) +50: [ OK ] AutocorrTest.EacP1 (218 ms) 50: [ RUN ] AutocorrTest.EacP2 -50: [ OK ] AutocorrTest.EacP2 (384 ms) +50: [ OK ] AutocorrTest.EacP2 (373 ms) 50: [ RUN ] AutocorrTest.EacP3 -50: [ OK ] AutocorrTest.EacP3 (8 ms) +50: [ OK ] AutocorrTest.EacP3 (4 ms) 50: [ RUN ] AutocorrTest.EacP4 -50: [ OK ] AutocorrTest.EacP4 (151 ms) -50: [----------] 10 tests from AutocorrTest (1334 ms total) +50: [ OK ] AutocorrTest.EacP4 (207 ms) +50: [----------] 10 tests from AutocorrTest (1527 ms total) 50: 50: [----------] 10 tests from ExpfitTest 50: [ RUN ] ExpfitTest.EffnEXP1 @@ -199347,22 +199269,22 @@ 50: [ RUN ] ExpfitTest.EffnEXP2 50: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 50: [ RUN ] ExpfitTest.EffnEXPEXP -50: [ OK ] ExpfitTest.EffnEXPEXP (5 ms) +50: [ OK ] ExpfitTest.EffnEXPEXP (2 ms) 50: [ RUN ] ExpfitTest.EffnEXP5 -50: [ OK ] ExpfitTest.EffnEXP5 (12 ms) +50: [ OK ] ExpfitTest.EffnEXP5 (13 ms) 50: [ RUN ] ExpfitTest.EffnEXP7 -50: [ OK ] ExpfitTest.EffnEXP7 (8 ms) +50: [ OK ] ExpfitTest.EffnEXP7 (12 ms) 50: [ RUN ] ExpfitTest.EffnEXP9 -50: [ OK ] ExpfitTest.EffnEXP9 (54 ms) +50: [ OK ] ExpfitTest.EffnEXP9 (78 ms) 50: [ RUN ] ExpfitTest.EffnERF -50: [ OK ] ExpfitTest.EffnERF (2 ms) +50: [ OK ] ExpfitTest.EffnERF (6 ms) 50: [ RUN ] ExpfitTest.EffnERREST -50: [ OK ] ExpfitTest.EffnERREST (2 ms) +50: [ OK ] ExpfitTest.EffnERREST (3 ms) 50: [ RUN ] ExpfitTest.EffnVAC -50: [ OK ] ExpfitTest.EffnVAC (7 ms) +50: [ OK ] ExpfitTest.EffnVAC (16 ms) 50: [ RUN ] ExpfitTest.EffnPRES -50: [ OK ] ExpfitTest.EffnPRES (23 ms) -50: [----------] 10 tests from ExpfitTest (119 ms total) +50: [ OK ] ExpfitTest.EffnPRES (50 ms) +50: [----------] 10 tests from ExpfitTest (193 ms total) 50: 50: [----------] 1 test from ManyAutocorrelationTest 50: [ RUN ] ManyAutocorrelationTest.Empty @@ -199370,9 +199292,9 @@ 50: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 21 tests from 3 test suites ran. (1474 ms total) +50: [==========] 21 tests from 3 test suites ran. (1738 ms total) 50: [ PASSED ] 21 tests. -50/81 Test #50: CorrelationsTest ............................... Passed 2.52 sec +50/81 Test #50: CorrelationsTest ............................... Passed 2.73 sec test 51 Start 51: AnalysisDataUnitTests @@ -199413,20 +199335,20 @@ 51: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (3 ms) +51: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 51: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames -51: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) +51: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (9 ms) 51: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks 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 (6 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/1 (12 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -199436,7 +199358,7 @@ 51: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 51: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (1 ms) +51: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (6 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames 51: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) 51: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks @@ -199445,7 +199367,7 @@ 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 (5 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/2 (11 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -199457,14 +199379,14 @@ 51: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames -51: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) +51: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (9 ms) 51: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 51: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 51: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 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 (9 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/3 (13 ms total) 51: 51: [----------] 4 tests from AnalysisArrayDataTest 51: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -199475,29 +199397,29 @@ 51: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 51: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 51: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) -51: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) +51: [----------] 4 tests from AnalysisArrayDataTest (1 ms total) 51: 51: [----------] 6 tests from AverageModuleTest 51: [ RUN ] AverageModuleTest.BasicTest 51: [ OK ] AverageModuleTest.BasicTest (7 ms) 51: [ RUN ] AverageModuleTest.HandlesMultipointData -51: [ OK ] AverageModuleTest.HandlesMultipointData (1 ms) +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 (12 ms total) +51: [----------] 6 tests from AverageModuleTest (11 ms total) 51: 51: [----------] 2 tests from FrameAverageModuleTest 51: [ RUN ] FrameAverageModuleTest.BasicTest -51: [ OK ] FrameAverageModuleTest.BasicTest (1 ms) +51: [ OK ] FrameAverageModuleTest.BasicTest (8 ms) 51: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 51: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (1 ms) -51: [----------] 2 tests from FrameAverageModuleTest (3 ms total) +51: [----------] 2 tests from FrameAverageModuleTest (10 ms total) 51: 51: [----------] 7 tests from AnalysisHistogramSettingsTest 51: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -199520,8 +199442,8 @@ 51: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) 51: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (2 ms) -51: [----------] 2 tests from SimpleHistogramModuleTest (4 ms total) +51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) +51: [----------] 2 tests from SimpleHistogramModuleTest (8 ms total) 51: 51: [----------] 3 tests from WeightedHistogramModuleTest 51: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -199529,28 +199451,28 @@ 51: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 51: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -51: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (8 ms) -51: [----------] 3 tests from WeightedHistogramModuleTest (10 ms total) +51: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) +51: [----------] 3 tests from WeightedHistogramModuleTest (4 ms total) 51: 51: [----------] 3 tests from BinAverageModuleTest 51: [ RUN ] BinAverageModuleTest.ComputesCorrectly 51: [ OK ] BinAverageModuleTest.ComputesCorrectly (1 ms) 51: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll -51: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) +51: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (1 ms) 51: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets -51: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (1 ms) -51: [----------] 3 tests from BinAverageModuleTest (3 ms total) +51: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) +51: [----------] 3 tests from BinAverageModuleTest (11 ms total) 51: 51: [----------] 4 tests from AbstractAverageHistogramTest 51: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -51: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms) +51: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (7 ms) 51: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (1 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (1 ms) -51: [----------] 4 tests from AbstractAverageHistogramTest (5 ms total) +51: [----------] 4 tests from AbstractAverageHistogramTest (11 ms total) 51: 51: [----------] 3 tests from LifetimeModuleTest 51: [ RUN ] LifetimeModuleTest.BasicTest @@ -199558,13 +199480,13 @@ 51: [ RUN ] LifetimeModuleTest.CumulativeTest 51: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 51: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets -51: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (5 ms) -51: [----------] 3 tests from LifetimeModuleTest (7 ms total) +51: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (9 ms) +51: [----------] 3 tests from LifetimeModuleTest (10 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 69 tests from 14 test suites ran. (74 ms total) +51: [==========] 69 tests from 14 test suites ran. (112 ms total) 51: [ PASSED ] 69 tests. -51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.99 sec +51/81 Test #51: AnalysisDataUnitTests .......................... Passed 1.37 sec test 52 Start 52: CoordinateIOTests @@ -199585,8 +199507,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (9 ms) -52: [----------] 1 test from OutputSelectorDeathTest (9 ms total) +52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (5 ms) +52: [----------] 1 test from OutputSelectorDeathTest (5 ms total) 52: 52: [----------] 5 tests from TrajectoryFrameWriterTest 52: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -199600,7 +199522,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (8 ms) +52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (12 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199612,7 +199534,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (8 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (6 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199624,7 +199546,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (12 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (4 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199646,10 +199568,10 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (12 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (16 ms) 52: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 52: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -52: [----------] 5 tests from TrajectoryFrameWriterTest (42 ms total) +52: [----------] 5 tests from TrajectoryFrameWriterTest (41 ms total) 52: 52: [----------] 5 tests from OutputAdapterContainer 52: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -199657,12 +199579,12 @@ 52: [ RUN ] OutputAdapterContainer.AddAdapter 52: [ OK ] OutputAdapterContainer.AddAdapter (0 ms) 52: [ RUN ] OutputAdapterContainer.RejectBadAdapter -52: [ OK ] OutputAdapterContainer.RejectBadAdapter (0 ms) +52: [ OK ] OutputAdapterContainer.RejectBadAdapter (4 ms) 52: [ RUN ] OutputAdapterContainer.RejectDuplicateAdapter 52: [ OK ] OutputAdapterContainer.RejectDuplicateAdapter (0 ms) 52: [ RUN ] OutputAdapterContainer.AcceptMultipleAdapters 52: [ OK ] OutputAdapterContainer.AcceptMultipleAdapters (0 ms) -52: [----------] 5 tests from OutputAdapterContainer (0 ms total) +52: [----------] 5 tests from OutputAdapterContainer (4 ms total) 52: 52: [----------] 5 tests from FlagTest 52: [ RUN ] FlagTest.CanSetSimpleFlag @@ -199689,7 +199611,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.RemovesExistingAtoms (12 ms) +52: [ OK ] SetAtomsTest.RemovesExistingAtoms (4 ms) 52: [ RUN ] SetAtomsTest.AddsNewAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199701,7 +199623,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.AddsNewAtoms (5 ms) +52: [ OK ] SetAtomsTest.AddsNewAtoms (17 ms) 52: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199713,7 +199635,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (5 ms) +52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (4 ms) 52: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199725,7 +199647,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (5 ms) +52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (6 ms) 52: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199737,8 +199659,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (4 ms) -52: [----------] 5 tests from SetAtomsTest (32 ms total) +52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (12 ms) +52: [----------] 5 tests from SetAtomsTest (45 ms total) 52: 52: [----------] 2 tests from SetBothTimeTest 52: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -199771,7 +199693,7 @@ 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 (5 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (6 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199783,7 +199705,7 @@ 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 (4 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (13 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199807,7 +199729,7 @@ 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 (5 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (12 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199819,7 +199741,7 @@ 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 (16 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199831,8 +199753,8 @@ 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 (4 ms) -52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (29 ms total) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (12 ms) +52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (66 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -199858,7 +199780,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (12 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199870,8 +199792,8 @@ 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 (4 ms) -52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (14 ms total) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (8 ms) +52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (25 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -199904,7 +199826,7 @@ 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 (9 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (25 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199926,7 +199848,7 @@ 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 (9 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (17 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199948,7 +199870,7 @@ 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 (9 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (21 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -199970,8 +199892,8 @@ 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 (9 ms) -52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (39 ms total) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (22 ms) +52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (87 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -199997,7 +199919,7 @@ 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 (4 ms) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (5 ms) 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -200009,8 +199931,8 @@ 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 (4 ms) -52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (14 ms total) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (5 ms) +52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (15 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -200045,7 +199967,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (4 ms) +52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (5 ms) 52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (10 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles @@ -200084,7 +200006,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (4 ms) -52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (9 ms total) +52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (10 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -200109,7 +200031,7 @@ 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 (5 ms) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (6 ms) 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -200145,13 +200067,13 @@ 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 (5 ms) -52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (19 ms total) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (4 ms) +52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (21 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 64 tests from 19 test suites ran. (226 ms total) +52: [==========] 64 tests from 19 test suites ran. (335 ms total) 52: [ PASSED ] 64 tests. -52/81 Test #52: CoordinateIOTests .............................. Passed 1.28 sec +52/81 Test #52: CoordinateIOTests .............................. Passed 1.49 sec test 53 Start 53: TrajectoryAnalysisUnitTests @@ -200186,7 +200108,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesDihedrals (3 ms) +53: [ OK ] AngleModuleTest.ComputesDihedrals (11 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 53: Analyzed topology coordinates 53: @@ -200199,7 +200121,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorPairAngles (4 ms) +53: [ OK ] AngleModuleTest.ComputesVectorPairAngles (11 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 53: Analyzed topology coordinates 53: @@ -200212,7 +200134,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (4 ms) +53: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (13 ms) 53: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 53: Analyzed topology coordinates 53: @@ -200238,7 +200160,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (5 ms) +53: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (19 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 @@ -200253,7 +200175,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (5 ms) +53: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (12 ms) 53: [ RUN ] AngleModuleTest.ComputesMultipleAngles 53: Analyzed topology coordinates 53: @@ -200266,7 +200188,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesMultipleAngles (6 ms) +53: [ OK ] AngleModuleTest.ComputesMultipleAngles (5 ms) 53: [ RUN ] AngleModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -200279,7 +200201,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesDynamicSelections (4 ms) +53: [ OK ] AngleModuleTest.HandlesDynamicSelections (15 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 53: Analyzed topology coordinates 53: @@ -200292,7 +200214,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (3 ms) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (4 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 53: Analyzed topology coordinates 53: @@ -200305,8 +200227,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (8 ms) -53: [----------] 11 tests from AngleModuleTest (57 ms total) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (13 ms) +53: [----------] 11 tests from AngleModuleTest (116 ms total) 53: 53: [----------] 5 tests from ClustsizeTest 53: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -200317,7 +200239,7 @@ 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 (2 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 @@ -200326,7 +200248,7 @@ 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 (3 ms) +53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (9 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) @@ -200335,7 +200257,7 @@ 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 (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) @@ -200344,7 +200266,7 @@ 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 (3 ms) +53: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (12 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) @@ -200354,11 +200276,11 @@ 53: cmid: 2, cmax: 4, max_size: 2 53: 50%100%cmid: 2, cmax: 6, max_size: 2 53: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) -53: [----------] 5 tests from ClustsizeTest (12 ms total) +53: [----------] 5 tests from ClustsizeTest (28 ms total) 53: 53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (2 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 53: Reading frames from gro file 'Test system', 8 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -200373,7 +200295,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (3 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (11 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 53: Reading frames from gro file 'Test system', 8 atoms. 53: Reading frame 0 time 0.000 @@ -200386,10 +200308,10 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (3 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (7 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (10 ms total) +53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (20 ms total) 53: 53: [----------] 4 tests from ConvertTrjModuleTest 53: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -200397,28 +200319,28 @@ 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 (38 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 (15 ms) +53: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (24 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 (2 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 (3 ms) -53: [----------] 4 tests from ConvertTrjModuleTest (35 ms total) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (11 ms) +53: [----------] 4 tests from ConvertTrjModuleTest (76 ms total) 53: 53: [----------] 6 tests from DistanceModuleTest 53: [ RUN ] DistanceModuleTest.ComputesDistances @@ -200437,7 +200359,7 @@ 53: Number of samples: 5 53: Average distance: 1.43246 nm 53: Standard deviation: 0.96700 nm -53: [ OK ] DistanceModuleTest.ComputesDistances (4 ms) +53: [ OK ] DistanceModuleTest.ComputesDistances (12 ms) 53: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 53: Analyzed topology coordinates 53: @@ -200458,7 +200380,7 @@ 53: Number of samples: 4 53: Average distance: 1.81066 nm 53: Standard deviation: 0.79289 nm -53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (12 ms) +53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (16 ms) 53: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -200475,7 +200397,7 @@ 53: Number of samples: 3 53: Average distance: 1.72076 nm 53: Standard deviation: 1.24839 nm -53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (6 ms) +53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (8 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 53: Analyzed topology coordinates 53: @@ -200492,7 +200414,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (13 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (33 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 53: Analyzed topology coordinates 53: @@ -200509,7 +200431,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (17 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (27 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 53: Analyzed topology coordinates 53: @@ -200526,8 +200448,8 @@ 53: Number of samples: 10 53: Average distance: 1.82913 nm 53: Standard deviation: 0.78478 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (13 ms) -53: [----------] 6 tests from DistanceModuleTest (74 ms total) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (30 ms) +53: [----------] 6 tests from DistanceModuleTest (133 ms total) 53: 53: [----------] 2 tests from ExtractClusterModuleTest 53: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -200535,13 +200457,13 @@ 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 (4 ms) +53: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (21 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 (2 ms) -53: [----------] 2 tests from ExtractClusterModuleTest (7 ms total) +53: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (6 ms) +53: [----------] 2 tests from ExtractClusterModuleTest (27 ms total) 53: 53: [----------] 2 tests from FreeVolumeModuleTest 53: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -200607,7 +200529,7 @@ 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 (134 ms) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (343 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) @@ -200661,8 +200583,8 @@ 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 (123 ms) -53: [----------] 2 tests from FreeVolumeModuleTest (257 ms total) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (287 ms) +53: [----------] 2 tests from FreeVolumeModuleTest (631 ms total) 53: 53: [----------] 11 tests from MsdModuleTest 53: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -200678,7 +200600,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.threeDimensionalDiffusion (6 ms) +53: [ OK ] MsdModuleTest.threeDimensionalDiffusion (3 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 @@ -200692,7 +200614,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.twoDimensionalDiffusion (3 ms) +53: [ OK ] MsdModuleTest.twoDimensionalDiffusion (11 ms) 53: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 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 @@ -200706,7 +200628,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.oneDimensionalDiffusion (6 ms) +53: [ OK ] MsdModuleTest.oneDimensionalDiffusion (7 ms) 53: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 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 @@ -200720,7 +200642,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (4 ms) +53: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (11 ms) 53: [ RUN ] MsdModuleTest.multipleGroupsWork 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -200757,7 +200679,7 @@ 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 -1611176865 +53: Setting the LD random seed to -1413592118 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -200784,7 +200706,7 @@ 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 (39 ms) +53: [ OK ] MsdModuleTest.multipleGroupsWork (79 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]: @@ -200821,7 +200743,7 @@ 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 1711271406 +53: Setting the LD random seed to -136347817 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -200848,7 +200770,7 @@ 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 (37 ms) +53: [ OK ] MsdModuleTest.trestartLessThanDt (81 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]: @@ -200885,7 +200807,7 @@ 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 562920121 +53: Setting the LD random seed to -66081 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -200912,7 +200834,7 @@ 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 (39 ms) +53: [ OK ] MsdModuleTest.trestartGreaterThanDt (256 ms) 53: [ RUN ] MsdModuleTest.molTest 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -200949,7 +200871,7 @@ 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 -57219081 +53: Setting the LD random seed to 1995431878 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -200976,7 +200898,7 @@ 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 (40 ms) +53: [ OK ] MsdModuleTest.molTest (108 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]: @@ -201013,7 +200935,7 @@ 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 -142635009 +53: Setting the LD random seed to -10883169 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -201040,7 +200962,7 @@ 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 (37 ms) +53: [ OK ] MsdModuleTest.beginFit (112 ms) 53: [ RUN ] MsdModuleTest.endFit 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -201077,7 +200999,7 @@ 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 -33885235 +53: Setting the LD random seed to -671089745 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -201104,7 +201026,7 @@ 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 (33 ms) +53: [ OK ] MsdModuleTest.endFit (110 ms) 53: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -201144,7 +201066,7 @@ 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 331284479 +53: Setting the LD random seed to -34603713 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -201171,8 +201093,8 @@ 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 (34 ms) -53: [----------] 11 tests from MsdModuleTest (283 ms total) +53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (101 ms) +53: [----------] 11 tests from MsdModuleTest (886 ms total) 53: 53: [----------] 9 tests from PairDistanceModuleTest 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -201187,7 +201109,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesAllDistances (5 ms) +53: [ OK ] PairDistanceModuleTest.ComputesAllDistances (15 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 53: Analyzed topology coordinates 53: @@ -201200,7 +201122,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (4 ms) +53: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (15 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -201213,7 +201135,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (3 ms) +53: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (7 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 53: Analyzed topology coordinates 53: @@ -201226,7 +201148,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (4 ms) +53: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -201239,7 +201161,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (4 ms) +53: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (7 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -201252,7 +201174,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (4 ms) +53: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (15 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -201265,7 +201187,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (4 ms) +53: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (15 ms) 53: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 53: Analyzed topology coordinates 53: @@ -201278,7 +201200,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (4 ms) +53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) 53: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 53: Analyzed topology coordinates 53: @@ -201291,8 +201213,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (3 ms) -53: [----------] 9 tests from PairDistanceModuleTest (39 ms total) +53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (11 ms) +53: [----------] 9 tests from PairDistanceModuleTest (92 ms total) 53: 53: [----------] 5 tests from RdfModuleTest 53: [ RUN ] RdfModuleTest.BasicTest @@ -201307,12 +201229,12 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.BasicTest (30 ms) +53: [ OK ] RdfModuleTest.BasicTest (89 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 (21 ms) +53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (42 ms) 53: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 53: Analyzed topology coordinates 53: @@ -201325,7 +201247,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (30 ms) +53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (80 ms) 53: [ RUN ] RdfModuleTest.CalculatesSurf 53: Analyzed topology coordinates 53: @@ -201338,7 +201260,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesSurf (18 ms) +53: [ OK ] RdfModuleTest.CalculatesSurf (38 ms) 53: [ RUN ] RdfModuleTest.CalculatesXY 53: Analyzed topology coordinates 53: @@ -201351,8 +201273,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesXY (32 ms) -53: [----------] 5 tests from RdfModuleTest (133 ms total) +53: [ OK ] RdfModuleTest.CalculatesXY (83 ms) +53: [----------] 5 tests from RdfModuleTest (335 ms total) 53: 53: [----------] 5 tests from SasaModuleTest 53: [ RUN ] SasaModuleTest.BasicTest @@ -201397,7 +201319,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.BasicTest (17 ms) +53: [ OK ] SasaModuleTest.BasicTest (35 ms) 53: [ RUN ] SasaModuleTest.HandlesSelectedResidues 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -201440,7 +201362,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesSelectedResidues (15 ms) +53: [ OK ] SasaModuleTest.HandlesSelectedResidues (21 ms) 53: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -201483,7 +201405,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (15 ms) +53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (16 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -201526,7 +201448,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (15 ms) +53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (32 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -201569,8 +201491,8 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (15 ms) -53: [----------] 5 tests from SasaModuleTest (82 ms total) +53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (27 ms) +53: [----------] 5 tests from SasaModuleTest (136 ms total) 53: 53: [----------] 8 tests from SelectModuleTest 53: [ RUN ] SelectModuleTest.BasicTest @@ -201602,7 +201524,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (4 ms) +53: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (8 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 @@ -201617,7 +201539,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (4 ms) +53: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (12 ms) 53: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 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 @@ -201647,7 +201569,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (4 ms) +53: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (12 ms) 53: [ RUN ] SelectModuleTest.NormalizesSizes 53: Analyzed topology coordinates 53: @@ -201660,7 +201582,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.NormalizesSizes (4 ms) +53: [ OK ] SelectModuleTest.NormalizesSizes (7 ms) 53: [ RUN ] SelectModuleTest.WritesResidueNumbers 53: Analyzed topology coordinates 53: @@ -201673,7 +201595,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.WritesResidueNumbers (3 ms) +53: [ OK ] SelectModuleTest.WritesResidueNumbers (11 ms) 53: [ RUN ] SelectModuleTest.WritesResidueIndices 53: Analyzed topology coordinates 53: @@ -201687,15 +201609,15 @@ 53: using another file format for your input. 53: 53: [ OK ] SelectModuleTest.WritesResidueIndices (3 ms) -53: [----------] 8 tests from SelectModuleTest (44 ms total) +53: [----------] 8 tests from SelectModuleTest (75 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 (2 ms) +53: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) 53: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -53: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) +53: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (9 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints12 53: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints32 @@ -201703,14 +201625,14 @@ 53: [ RUN ] SurfaceAreaTest.SurfacePoints42 53: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints122 -53: [ OK ] SurfaceAreaTest.SurfacePoints122 (7 ms) +53: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) 53: [ RUN ] SurfaceAreaTest.Computes100Points -53: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) +53: [ OK ] SurfaceAreaTest.Computes100Points (4 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) +53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (11 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) -53: [----------] 10 tests from SurfaceAreaTest (20 ms total) +53: [----------] 10 tests from SurfaceAreaTest (33 ms total) 53: 53: [----------] 4 tests from TopologyInformation 53: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -201726,7 +201648,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TopologyInformation.WorksWithGroFile (4 ms) +53: [ OK ] TopologyInformation.WorksWithGroFile (12 ms) 53: [ RUN ] TopologyInformation.WorksWithPdbFile 53: 53: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -201738,7 +201660,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TopologyInformation.WorksWithPdbFile (4 ms) +53: [ OK ] TopologyInformation.WorksWithPdbFile (8 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]: @@ -201771,7 +201693,7 @@ 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 1826584469 +53: Setting the LD random seed to 1876949500 53: 53: Generated 330891 of the 330891 non-bonded parameter combinations 53: @@ -201783,8 +201705,8 @@ 53: Analysing Protein... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (624 ms) -53: [----------] 4 tests from TopologyInformation (633 ms total) +53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (2911 ms) +53: [----------] 4 tests from TopologyInformation (2932 ms total) 53: 53: [----------] 4 tests from TrajectoryModuleTest 53: [ RUN ] TrajectoryModuleTest.BasicTest @@ -201801,7 +201723,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.BasicTest (8 ms) +53: [ OK ] TrajectoryModuleTest.BasicTest (12 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 @@ -201816,7 +201738,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.PlotsXOnly (4 ms) +53: [ OK ] TrajectoryModuleTest.PlotsXOnly (8 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 @@ -201831,7 +201753,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (3 ms) +53: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (7 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 @@ -201846,8 +201768,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.HandlesNoForces (3 ms) -53: [----------] 4 tests from TrajectoryModuleTest (20 ms total) +53: [ OK ] TrajectoryModuleTest.HandlesNoForces (11 ms) +53: [----------] 4 tests from TrajectoryModuleTest (40 ms total) 53: 53: [----------] 5 tests from UnionFinderTest 53: [ RUN ] UnionFinderTest.WorksEmpty @@ -201868,9 +201790,9 @@ 53: [----------] 1 test from MappedUnionFinderTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 96 tests from 17 test suites ran. (1714 ms total) +53: [==========] 96 tests from 17 test suites ran. (5568 ms total) 53: [ PASSED ] 96 tests. -53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 2.77 sec +53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 6.94 sec test 54 Start 54: EnergyAnalysisUnitTests @@ -201888,8 +201810,8 @@ 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 (16 ms) -54: [----------] 1 test from DhdlTest (17 ms total) +54: [ OK ] DhdlTest.ExtractDhdl (23 ms) +54: [----------] 1 test from DhdlTest (23 ms total) 54: 54: [----------] 1 test from OriresTest 54: [ RUN ] OriresTest.ExtractOrires @@ -201900,8 +201822,8 @@ 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 (22 ms) -54: [----------] 1 test from OriresTest (22 ms total) +54: [ OK ] OriresTest.ExtractOrires (30 ms) +54: [----------] 1 test from OriresTest (30 ms total) 54: 54: [----------] 3 tests from EnergyTest 54: [ RUN ] EnergyTest.ExtractEnergy @@ -201932,7 +201854,7 @@ 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 (15 ms) +54: [ OK ] EnergyTest.ExtractEnergy (7 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: @@ -201961,7 +201883,7 @@ 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 (5 ms) +54: [ OK ] EnergyTest.ExtractEnergyByNumber (7 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: @@ -201991,8 +201913,8 @@ 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 (6 ms) -54: [----------] 3 tests from EnergyTest (28 ms total) +54: [ OK ] EnergyTest.ExtractEnergyMixed (11 ms) +54: [----------] 3 tests from EnergyTest (26 ms total) 54: 54: [----------] 2 tests from ViscosityTest 54: [ RUN ] ViscosityTest.EinsteinViscosity @@ -202016,7 +201938,7 @@ 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 (198 ms) +54: [ OK ] ViscosityTest.EinsteinViscosity (289 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 @@ -202038,13 +201960,13 @@ 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 (191 ms) -54: [----------] 2 tests from ViscosityTest (390 ms total) +54: [ OK ] ViscosityTest.EinsteinViscosityIntegral (257 ms) +54: [----------] 2 tests from ViscosityTest (546 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 7 tests from 4 test suites ran. (458 ms total) +54: [==========] 7 tests from 4 test suites ran. (628 ms total) 54: [ PASSED ] 7 tests. -54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 1.38 sec +54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 1.91 sec test 55 Start 55: ToolUnitTests @@ -202083,7 +202005,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -140351521 +55: Setting the LD random seed to -214530 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -202110,7 +202032,7 @@ 55: comm-mode = Linear 55: nstcomm = 100 55: bd-fric = 0 -55: ld-seed = -140351521 +55: ld-seed = -214530 55: emtol = 10 55: emstep = 0.01 55: niter = 20 @@ -205027,12 +204949,12 @@ 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 (38 ms) +55: [ OK ] DumpTest.WorksWithTpr (67 ms) 55: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/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/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) -55: [----------] 2 tests from DumpTest (40 ms total) +55: [----------] 2 tests from DumpTest (68 ms total) 55: 55: [----------] 3 tests from HelpwritingTest 55: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -205040,8 +204962,8 @@ 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 (1 ms total) +55: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (28 ms) +55: [----------] 3 tests from HelpwritingTest (29 ms total) 55: 55: [----------] 4 tests from ReportMethodsTest 55: @@ -205073,7 +204995,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -1278947399 +55: Setting the LD random seed to -77663795 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -205091,7 +205013,7 @@ 55: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 55: [ RUN ] ReportMethodsTest.WritesCorrectInformation 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) +55: [ OK ] ReportMethodsTest.WritesCorrectInformation (9 ms) 55: [ RUN ] ReportMethodsTest.ToolEndToEndTest 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: section: Methods @@ -205104,8 +205026,8 @@ 55: The Cut-off algorithm was used for electrostatic interactions. 55: with a cut-off of 1 nm. 55: A single cut-off of 1.1 nm was used for Van der Waals interactions. -55: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -55: [----------] 4 tests from ReportMethodsTest (1 ms total) +55: [ OK ] ReportMethodsTest.ToolEndToEndTest (1 ms) +55: [----------] 4 tests from ReportMethodsTest (10 ms total) 55: 55: [----------] 3 tests from ConvertTprTest 55: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -205143,7 +205065,7 @@ 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 2079457279 +55: Setting the LD random seed to -1368556809 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -205191,7 +205113,7 @@ 55: Run end step 200000 55: Run end time 200 ps 55: -55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (835 ms) +55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (1542 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]: @@ -205225,7 +205147,7 @@ 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 1861129336 +55: Setting the LD random seed to -1678780641 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -205255,7 +205177,7 @@ 55: Run end step 100000 55: Run end time 100 ps 55: -55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (772 ms) +55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (1433 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]: @@ -205290,7 +205212,7 @@ 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 2146959231 +55: Setting the LD random seed to -34212613 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -205319,8 +205241,8 @@ 55: Run end step 102 55: Run end time 0.102 ps 55: -55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (767 ms) -55: [----------] 3 tests from ConvertTprTest (2375 ms total) +55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (694 ms) +55: [----------] 3 tests from ConvertTprTest (3671 ms total) 55: 55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -205337,7 +205259,7 @@ 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.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -205353,7 +205275,7 @@ 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.WithIndexGroupSubset/file_spc2_traj_tng (3 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -205367,7 +205289,7 @@ 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.WithIndexGroupSubset/file_spc2_traj_xtc (1 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -205384,7 +205306,7 @@ 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.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (4 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -205445,7 +205367,7 @@ 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 (1 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 @@ -205459,7 +205381,7 @@ 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_xtc (0 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (8 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -205508,7 +205430,7 @@ 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 (15 ms total) +55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (21 ms total) 55: 55: [----------] 30 tests from Works/TrjconvDumpTest 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -205552,7 +205474,7 @@ 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_trr_dump_time_1_00 (4 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (2 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_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 @@ -205668,7 +205590,7 @@ 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_999999_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 @@ -205707,7 +205629,7 @@ 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 (4 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. @@ -205806,7 +205728,7 @@ 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_pdb_dump_time_1_00 (8 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (0 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 55: Will write trr: Trajectory in portable xdr format 55: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -205820,7 +205742,7 @@ 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_pdb_dump_time_999999_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (4 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_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 @@ -205873,13 +205795,13 @@ 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_g96_dump_time_999999_00 (9 ms) -55: [----------] 30 tests from Works/TrjconvDumpTest (47 ms total) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) +55: [----------] 30 tests from Works/TrjconvDumpTest (29 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 54 tests from 6 test suites ran. (3636 ms total) +55: [==========] 54 tests from 6 test suites ran. (5909 ms total) 55: [ PASSED ] 54 tests. -55/81 Test #55: ToolUnitTests .................................. Passed 4.57 sec +55/81 Test #55: ToolUnitTests .................................. Passed 7.39 sec test 56 Start 56: FileIOTests @@ -205923,8 +205845,8 @@ 56: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 56: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 56: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -56: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (2 ms) -56: [----------] 4 tests from MrcDensityMap (3 ms total) +56: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +56: [----------] 4 tests from MrcDensityMap (2 ms total) 56: 56: [----------] 8 tests from MrcDensityMapHeaderTest 56: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -206035,9 +205957,9 @@ 56: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 42 tests from 10 test suites ran. (8 ms total) +56: [==========] 42 tests from 10 test suites ran. (7 ms total) 56: [ PASSED ] 42 tests. -56/81 Test #56: FileIOTests .................................... Passed 1.05 sec +56/81 Test #56: FileIOTests .................................... Passed 1.29 sec test 57 Start 57: SelectionUnitTests @@ -206053,17 +205975,17 @@ 57: 57: [----------] 15 tests from IndexBlockTest 57: [ RUN ] IndexBlockTest.CreatesUnknownBlock -57: [ OK ] IndexBlockTest.CreatesUnknownBlock (1 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 (0 ms) 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology -57: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (2 ms) +57: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology -57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (10 ms) +57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesSingleBlock 57: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 57: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive @@ -206082,32 +206004,32 @@ 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 57: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -57: [----------] 15 tests from IndexBlockTest (20 ms total) +57: [----------] 15 tests from IndexBlockTest (1 ms total) 57: 57: [----------] 11 tests from IndexMapTest 57: [ RUN ] IndexMapTest.InitializesAtomBlock -57: [ OK ] IndexMapTest.InitializesAtomBlock (6 ms) +57: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 57: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 57: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue -57: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (6 ms) +57: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 57: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll -57: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (2 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 (7 ms) +57: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 57: [ RUN ] IndexMapTest.HandlesMultipleRequests -57: [ OK ] IndexMapTest.HandlesMultipleRequests (8 ms) -57: [----------] 11 tests from IndexMapTest (39 ms total) +57: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) +57: [----------] 11 tests from IndexMapTest (5 ms total) 57: 57: [----------] 3 tests from IndexGroupsAndNamesTest 57: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -206120,23 +206042,23 @@ 57: 57: [----------] 15 tests from NeighborhoodSearchTest 57: [ RUN ] NeighborhoodSearchTest.SimpleSearch -57: [ OK ] NeighborhoodSearchTest.SimpleSearch (21 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearch (47 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (20 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (38 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchBox 57: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (26 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (23 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (5 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (14 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -57: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (2 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (11 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 57: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (76 ms) +57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (128 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 57: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -206146,16 +206068,16 @@ 57: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 57: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (4 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (8 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 57: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -57: [----------] 15 tests from NeighborhoodSearchTest (164 ms total) +57: [----------] 15 tests from NeighborhoodSearchTest (287 ms total) 57: 57: [----------] 13 tests from PositionCalculationTest 57: [ RUN ] PositionCalculationTest.ComputesAtomPositions -57: [ OK ] PositionCalculationTest.ComputesAtomPositions (6 ms) +57: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -57: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (6 ms) +57: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 57: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions @@ -206163,7 +206085,7 @@ 57: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 57: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions -57: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (6 ms) +57: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax @@ -206171,20 +206093,20 @@ 57: [ RUN ] PositionCalculationTest.ComputesPositionMask 57: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms -57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (5 ms) +57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 57: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations -57: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (1 ms) -57: [----------] 13 tests from PositionCalculationTest (32 ms total) +57: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) +57: [----------] 13 tests from PositionCalculationTest (12 ms total) 57: 57: [----------] 33 tests from SelectionCollectionTest 57: [ RUN ] SelectionCollectionTest.HandlesNoSelections -57: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) +57: [ OK ] SelectionCollectionTest.HandlesNoSelections (8 ms) 57: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType -57: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (1 ms) +57: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 57: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry @@ -206200,11 +206122,11 @@ 57: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 57: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 -57: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) +57: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (1 ms) 57: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 57: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 -57: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (1 ms) +57: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (6 ms) 57: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 57: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 @@ -206220,7 +206142,7 @@ 57: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 57: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 57: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo -57: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) +57: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (4 ms) 57: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 57: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 57: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo @@ -206234,9 +206156,9 @@ 57: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 -57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (3 ms) +57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 -57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) +57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (8 ms) 57: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 57: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 57: [ RUN ] SelectionCollectionTest.RetrieveValidSelection @@ -206247,118 +206169,118 @@ 57: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 57: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 57: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -57: [----------] 33 tests from SelectionCollectionTest (19 ms total) +57: [----------] 33 tests from SelectionCollectionTest (43 ms total) 57: 57: [----------] 14 tests from SelectionCollectionInteractiveTest 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (2 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation -57: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (4 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (8 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 (1 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups -57: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (1 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 57: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus -57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (1 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus -57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (1 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 57: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (3 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (5 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -57: [----------] 14 tests from SelectionCollectionInteractiveTest (31 ms total) +57: [----------] 14 tests from SelectionCollectionInteractiveTest (16 ms total) 57: 57: [----------] 70 tests from SelectionCollectionDataTest 57: [ RUN ] SelectionCollectionDataTest.HandlesAllNone -57: [ OK ] SelectionCollectionDataTest.HandlesAllNone (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAllNone (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr -57: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResnr 57: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 57: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex -57: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomname -57: [ OK ] SelectionCollectionDataTest.HandlesAtomname (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -57: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -57: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesChain 57: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMass -57: [ OK ] SelectionCollectionDataTest.HandlesMass (2 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesCharge -57: [ OK ] SelectionCollectionDataTest.HandlesCharge (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -57: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (4 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -57: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (8 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -57: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBeta 57: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResname -57: [ OK ] SelectionCollectionDataTest.HandlesResname (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -57: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -57: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (13 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (2 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (11 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (12 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (11 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (6 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (6 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (3 ms) +57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (10 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (2 ms) +57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 57: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 57: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed -57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (10 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions -57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (4 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 (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges -57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (2 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode @@ -206366,15 +206288,15 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 57: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching -57: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions -57: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame -57: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (2 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 57: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods @@ -206382,25 +206304,25 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic -57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -57: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -57: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -57: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 57: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 57: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (5 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables @@ -206408,20 +206330,20 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 57: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (2 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (6 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (2 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (3 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (2 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (2 ms) -57: [----------] 70 tests from SelectionCollectionDataTest (196 ms total) +57: [----------] 70 tests from SelectionCollectionDataTest (194 ms total) 57: 57: [----------] 17 tests from SelectionOptionTest 57: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -206435,7 +206357,7 @@ 57: [ RUN ] SelectionOptionTest.ChecksEmptySelections 57: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 57: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections -57: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) +57: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (2 ms) 57: [ RUN ] SelectionOptionTest.HandlesTooManySelections 57: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesTooFewSelections @@ -206458,7 +206380,7 @@ 57: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 57: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -57: [----------] 17 tests from SelectionOptionTest (10 ms total) +57: [----------] 17 tests from SelectionOptionTest (7 ms total) 57: 57: [----------] 9 tests from SelectionFileOptionTest 57: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -206472,19 +206394,19 @@ 57: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 57: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 57: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile -57: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) +57: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (4 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 (3 ms total) +57: [----------] 9 tests from SelectionFileOptionTest (7 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 201 tests from 11 test suites ran. (518 ms total) +57: [==========] 201 tests from 11 test suites ran. (576 ms total) 57: [ PASSED ] 201 tests. -57/81 Test #57: SelectionUnitTests ............................. Passed 1.48 sec +57/81 Test #57: SelectionUnitTests ............................. Passed 1.81 sec test 58 Start 58: MdrunOutputTests @@ -206495,8 +206417,8 @@ 58: [----------] Global test environment set-up. 58: [----------] 1 test from MdrunTest 58: [ RUN ] MdrunTest.WritesHelp -58: [ OK ] MdrunTest.WritesHelp (163 ms) -58: [----------] 1 test from MdrunTest (163 ms total) +58: [ OK ] MdrunTest.WritesHelp (149 ms) +58: [----------] 1 test from MdrunTest (149 ms total) 58: 58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -206529,7 +206451,7 @@ 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 -739516423 +58: Setting the LD random seed to 1071363067 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -206550,9 +206472,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.026 0.013 198.4 +58: Time: 0.005 0.003 195.0 58: (ns/day) (hour/ns) -58: Performance: 12.953 1.853 +58: Performance: 63.233 0.380 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -206567,7 +206489,7 @@ 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 (31 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (36 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 @@ -206598,7 +206520,7 @@ 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 -289974276 +58: Setting the LD random seed to 1002422013 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -206619,9 +206541,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.018 0.009 197.5 +58: Time: 0.026 0.013 198.3 58: (ns/day) (hour/ns) -58: Performance: 18.703 1.283 +58: Performance: 13.336 1.800 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -206636,7 +206558,7 @@ 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 (21 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (24 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 @@ -206667,7 +206589,7 @@ 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 2147350399 +58: Setting the LD random seed to -178258061 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -206688,9 +206610,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.028 0.014 197.4 +58: Time: 0.027 0.013 198.8 58: (ns/day) (hour/ns) -58: Performance: 12.146 1.976 +58: Performance: 12.850 1.868 58: Reading frame 0 time 0.000 58: # Atoms 3 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -206705,8 +206627,8 @@ 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 (24 ms) -58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (77 ms total) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (29 ms) +58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (90 ms total) 58: 58: [----------] 2 tests from Argon12/OutputFiles 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -206759,10 +206681,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.005 0.003 193.8 +58: Time: 0.003 0.002 191.4 58: (ns/day) (hour/ns) -58: Performance: 582.948 0.041 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (10 ms) +58: Performance: 826.482 0.029 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (30 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]: @@ -206813,11 +206735,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.031 0.016 199.2 +58: Time: 0.005 0.002 197.2 58: (ns/day) (hour/ns) -58: Performance: 94.647 0.254 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (27 ms) -58: [----------] 2 tests from Argon12/OutputFiles (38 ms total) +58: Performance: 597.304 0.040 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (39 ms) +58: [----------] 2 tests from Argon12/OutputFiles (70 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/Trajectories 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -206845,7 +206767,7 @@ 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 -343982339 +58: Setting the LD random seed to -436477953 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -206866,10 +206788,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.018 0.009 197.9 +58: Time: 0.070 0.035 199.4 58: (ns/day) (hour/ns) -58: Performance: 66.439 0.361 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (39 ms) +58: Performance: 17.196 1.396 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (56 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -206895,7 +206817,7 @@ 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 -305217669 +58: Setting the LD random seed to -86784260 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -206916,10 +206838,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.032 0.016 198.7 +58: Time: 0.031 0.016 198.8 58: (ns/day) (hour/ns) -58: Performance: 37.197 0.645 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (29 ms) +58: Performance: 38.884 0.617 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (39 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -206945,7 +206867,7 @@ 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 -1150288001 +58: Setting the LD random seed to 1860431645 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -206966,11 +206888,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.025 0.013 198.4 +58: Time: 0.067 0.033 199.3 58: (ns/day) (hour/ns) -58: Performance: 47.554 0.505 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (21 ms) -58: [----------] 3 tests from MdrunCanWrite/Trajectories (90 ms total) +58: Performance: 18.106 1.326 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (62 ms) +58: [----------] 3 tests from MdrunCanWrite/Trajectories (159 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/NptTrajectories 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -206998,7 +206920,7 @@ 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 -262672708 +58: Setting the LD random seed to -1228030497 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -207019,10 +206941,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.003 0.002 190.0 +58: Time: 0.003 0.002 189.6 58: (ns/day) (hour/ns) -58: Performance: 151.500 0.158 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (15 ms) +58: Performance: 154.646 0.155 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (19 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]: @@ -207058,7 +206980,7 @@ 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 -659718309 +58: Setting the LD random seed to -173539329 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -207079,10 +207001,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.005 0.002 191.8 +58: Time: 0.020 0.010 198.0 58: (ns/day) (hour/ns) -58: Performance: 108.760 0.221 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (15 ms) +58: Performance: 25.748 0.932 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (26 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -207108,7 +207030,7 @@ 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 2146334463 +58: Setting the LD random seed to -388211214 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -207129,16 +207051,16 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.004 0.002 190.0 +58: Time: 0.003 0.002 189.0 58: (ns/day) (hour/ns) -58: Performance: 130.137 0.184 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (32 ms) -58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (64 ms total) +58: Performance: 153.403 0.156 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (22 ms) +58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (68 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 12 tests from 5 test suites ran. (922 ms total) +58: [==========] 12 tests from 5 test suites ran. (1180 ms total) 58: [ PASSED ] 12 tests. -58/81 Test #58: MdrunOutputTests ............................... Passed 1.98 sec +58/81 Test #58: MdrunOutputTests ............................... Passed 2.29 sec test 59 Start 59: MdrunModulesTests @@ -207176,14 +207098,14 @@ 59: Maximum force = 4.5099883e+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 -637800553 +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 -1803882521 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 (30 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (57 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -207212,14 +207134,14 @@ 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 -26289153 +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 2079023103 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 (15 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (99 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix @@ -207252,14 +207174,14 @@ 59: Maximum force = 7.4724790e+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 -822248993 +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 -251988875 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 (19 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (56 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -207290,14 +207212,14 @@ 59: Maximum force = 4.5099883e+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 -234882570 +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 798949241 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 (19 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (55 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -207326,14 +207248,14 @@ 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 -37851650 +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 -542136593 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 (37 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (58 ms) 59: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 59: [ RUN ] DensityFittingTest.CheckpointWorks @@ -207363,7 +207285,7 @@ 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 1274707925 +59: Setting the LD random seed to -9131267 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: @@ -207382,9 +207304,9 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.006 0.003 194.5 +59: Time: 0.005 0.003 194.4 59: (ns/day) (hour/ns) -59: Performance: 90.349 0.266 +59: Performance: 96.192 0.250 59: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 59: log). 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) @@ -207405,12 +207327,12 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.020 0.010 198.5 +59: Time: 0.002 0.001 189.4 59: (ns/day) (hour/ns) -59: Performance: 41.864 0.573 +59: Performance: 342.069 0.070 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 (32 ms) -59: [----------] 9 tests from DensityFittingTest (156 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 (388 ms total) 59: 59: [----------] 4 tests from MimicTest 59: [ RUN ] MimicTest.OneQuantumMol @@ -207451,15 +207373,15 @@ 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: 18 % 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: 0.001 0.000 186.0 +59: Time: 0.001 0.000 187.8 59: (ns/day) (hour/ns) -59: Performance: 218.438 0.110 +59: Performance: 238.413 0.101 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 -104073237 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -8537352 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -207468,7 +207390,7 @@ 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 (25 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]: @@ -207507,15 +207429,15 @@ 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: 24 % 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: 0.001 0.000 188.3 +59: Time: 0.001 0.000 187.5 59: (ns/day) (hour/ns) -59: Performance: 252.888 0.095 +59: Performance: 219.762 0.109 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 -1476669697 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1225674757 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -207524,7 +207446,7 @@ 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 (39 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]: @@ -207567,11 +207489,11 @@ 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.001 0.001 187.5 +59: Time: 0.001 0.000 187.4 59: (ns/day) (hour/ns) -59: Performance: 170.616 0.141 +59: Performance: 244.526 0.098 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 -1074268689 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2145643775 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -207580,7 +207502,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.TwoQuantumMol (22 ms) +59: [ OK ] MimicTest.TwoQuantumMol (19 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]: @@ -207619,15 +207541,12 @@ 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: 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: 0.001 0.001 193.4 +59: Time: 0.025 0.012 199.4 59: (ns/day) (hour/ns) -59: Performance: 152.328 0.158 +59: Performance: 6.953 3.452 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 968031231 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1686438135 59: 59: Generated 2211 of the 2211 non-bonded parameter combinations 59: @@ -207644,8 +207563,8 @@ 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 (53 ms) -59: [----------] 4 tests from MimicTest (112 ms total) +59: [ OK ] MimicTest.BondCuts (83 ms) +59: [----------] 4 tests from MimicTest (169 ms total) 59: 59: [----------] 2 tests from WithIntegrator/ImdTest 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -207685,11 +207604,11 @@ 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 38013. +59: IMD: Listening for IMD connection on port 35351. 59: IMD: -imdwait not set, starting simulation. 59: starting mdrun 'Glycine' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to -184615435 +59: Setting the LD random seed to -58818586 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -207710,10 +207629,10 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.004 0.002 190.9 +59: Time: 0.003 0.002 187.1 59: (ns/day) (hour/ns) -59: Performance: 236.752 0.101 -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (235 ms) +59: Performance: 286.473 0.084 +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (315 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]: @@ -207747,7 +207666,7 @@ 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 48257. +59: IMD: Listening for IMD connection on port 47567. 59: IMD: -imdwait not set, starting simulation. 59: 59: Steepest Descents: @@ -207763,7 +207682,7 @@ 59: Potential Energy = 1.1977064e+03 59: Maximum force = 1.7794877e+04 on atom 9 59: Norm of force = 7.8732901e+03 -59: Setting the LD random seed to -210255873 +59: Setting the LD random seed to -1342517380 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -207772,13 +207691,13 @@ 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 (211 ms) -59: [----------] 2 tests from WithIntegrator/ImdTest (446 ms total) +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (326 ms) +59: [----------] 2 tests from WithIntegrator/ImdTest (641 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 15 tests from 3 test suites ran. (1094 ms total) +59: [==========] 15 tests from 3 test suites ran. (1669 ms total) 59: [ PASSED ] 15 tests. -59/81 Test #59: MdrunModulesTests .............................. Passed 2.15 sec +59/81 Test #59: MdrunModulesTests .............................. Passed 2.86 sec test 60 Start 60: MdrunIOTests @@ -207808,7 +207727,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 2011717101 +60: Setting the LD random seed to -874520645 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -207825,7 +207744,7 @@ 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 (5 ms) +60: [ OK ] GromppTest.EmptyMdpFileWorks (9 ms) 60: [ RUN ] GromppTest.SimulatedAnnealingWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -207852,7 +207771,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 1593818925 +60: Setting the LD random seed to -1348167170 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -207869,7 +207788,7 @@ 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 (11 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorks (12 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]: @@ -207902,7 +207821,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 1308540860 +60: Setting the LD random seed to -1732874449 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -207919,7 +207838,7 @@ 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 (5 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (29 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]: @@ -207947,7 +207866,7 @@ 60: 2 3 2 0.613 nm 0.000 nm 60: 60: There were 3 notes -60: Setting the LD random seed to -11034633 +60: Setting the LD random seed to -1767409154 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -207964,7 +207883,7 @@ 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 (47 ms) +60: [ OK ] GromppTest.ValidTransformationCoord (36 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]: @@ -207989,7 +207908,7 @@ 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 -890519813 +60: 2 3 2 Setting the LD random seed to -557197 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -208004,8 +207923,8 @@ 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 (23 ms) -60: [----------] 5 tests from GromppTest (95 ms total) +60: [ OK ] GromppTest.InvalidTransformationCoord (19 ms) +60: [----------] 5 tests from GromppTest (108 ms total) 60: 60: [----------] 6 tests from MdrunTerminationTest 60: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -208034,7 +207953,7 @@ 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 -546378273 +60: Setting the LD random seed to 1573780427 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -208054,10 +207973,13 @@ 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: 0.011 0.005 196.9 +60: Time: 0.560 0.280 199.9 60: (ns/day) (hour/ns) -60: Performance: 48.389 0.496 +60: Performance: 0.925 25.937 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -208095,14 +208017,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 12 % of the run time was spent in pair search, +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: 0.003 0.001 190.6 +60: Time: 0.504 0.252 199.9 60: (ns/day) (hour/ns) -60: Performance: 183.333 0.131 -60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (50 ms) +60: Performance: 1.028 23.343 +60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (704 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 @@ -208130,8 +208052,8 @@ 60: starting mdrun 'spc2' 60: 100 steps, 0.1 ps. 60: -60: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps -60: Setting the LD random seed to -1619546401 +60: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +60: Setting the LD random seed to 2129067967 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -208149,10 +208071,13 @@ 60: 60: This run will generate roughly 0 Mb of data 60: +60: NOTE: 28 % 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: 0.003 0.002 187.3 +60: Time: 0.824 0.412 199.9 60: (ns/day) (hour/ns) -60: Performance: 282.939 0.085 +60: Performance: 0.419 57.246 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -208169,7 +208094,7 @@ 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 4, 0.0 ps). +60: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). 60: Input file: 60: Run start step 0 60: Run start time 0 ps @@ -208190,11 +208115,14 @@ 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: 0.029 0.014 198.9 +60: Time: 0.240 0.120 199.8 60: (ns/day) (hour/ns) -60: Performance: 596.697 0.040 -60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (26 ms) +60: Performance: 73.396 0.327 +60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (715 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 @@ -208221,7 +208149,7 @@ 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 2061987495 +60: Setting the LD random seed to -553701449 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -208242,9 +208170,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 188.1 +60: Time: 0.002 0.001 187.8 60: (ns/day) (hour/ns) -60: Performance: 218.965 0.110 +60: Performance: 248.779 0.096 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -208283,9 +208211,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 194.2 +60: Time: 0.002 0.001 193.6 60: (ns/day) (hour/ns) -60: Performance: 221.870 0.108 +60: Performance: 214.558 0.112 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -208324,9 +208252,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 193.3 +60: Time: 0.002 0.001 194.0 60: (ns/day) (hour/ns) -60: Performance: 188.908 0.127 +60: Performance: 247.420 0.097 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -208365,9 +208293,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 193.4 +60: Time: 0.002 0.001 194.1 60: (ns/day) (hour/ns) -60: Performance: 208.349 0.115 +60: Performance: 239.727 0.100 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -208384,14 +208312,14 @@ 60: starting mdrun 'spc2' 60: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 60: -60: NOTE: 24 % of the run time was spent in pair search, +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: 0.000 0.000 175.3 +60: Time: 0.000 0.000 168.8 60: (ns/day) (hour/ns) -60: Performance: 314.573 0.076 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (44 ms) +60: Performance: 353.205 0.068 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (88 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 @@ -208418,7 +208346,7 @@ 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 -1880883905 +60: Setting the LD random seed to -3808130 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -208439,9 +208367,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 187.7 +60: Time: 0.002 0.001 188.0 60: (ns/day) (hour/ns) -60: Performance: 203.551 0.118 +60: Performance: 259.838 0.092 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -208480,10 +208408,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.8 +60: Time: 0.002 0.001 188.3 60: (ns/day) (hour/ns) -60: Performance: 287.792 0.083 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (19 ms) +60: Performance: 354.448 0.068 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (25 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 @@ -208510,7 +208438,7 @@ 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 -16786211 +60: Setting the LD random seed to -151540764 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -208531,9 +208459,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 187.6 +60: Time: 0.002 0.001 188.0 60: (ns/day) (hour/ns) -60: Performance: 212.047 0.113 +60: Performance: 253.773 0.095 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: @@ -208553,7 +208481,7 @@ 60: Run end step 4 60: Run end time 0.004 ps 60: -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (11 ms) +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (12 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 @@ -208580,7 +208508,7 @@ 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 -1879181895 +60: Setting the LD random seed to -256411713 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -208601,9 +208529,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.001 189.5 +60: Time: 0.003 0.002 192.6 60: (ns/day) (hour/ns) -60: Performance: 184.672 0.130 +60: Performance: 153.208 0.157 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -208642,11 +208570,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 193.6 +60: Time: 0.002 0.001 194.5 60: (ns/day) (hour/ns) -60: Performance: 210.242 0.114 -60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (13 ms) -60: [----------] 6 tests from MdrunTerminationTest (165 ms total) +60: Performance: 257.195 0.093 +60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (15 ms) +60: [----------] 6 tests from MdrunTerminationTest (1562 ms total) 60: 60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -208708,13 +208636,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.8 +60: Time: 0.004 0.002 193.2 60: (ns/day) (hour/ns) -60: Performance: 638.073 0.038 +60: Performance: 732.532 0.033 60: trr version: GMX_trn_file (single precision) 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (16 ms) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (23 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]: @@ -208774,13 +208702,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.031 0.016 199.0 +60: Time: 0.013 0.007 198.5 60: (ns/day) (hour/ns) -60: Performance: 92.937 0.258 +60: Performance: 223.202 0.108 60: 60: 60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (28 ms) -60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (45 ms total) +60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (52 ms total) 60: 60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -208864,9 +208792,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.015 0.008 197.5 +60: Time: 0.004 0.002 190.9 60: (ns/day) (hour/ns) -60: Performance: 189.522 0.127 +60: Performance: 748.553 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -208885,9 +208813,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 156.5 +60: Time: 0.011 0.006 195.7 60: (ns/day) (hour/ns) -60: Performance: 398.959 0.060 +60: Performance: 141.019 0.170 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -208906,13 +208834,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.0 +60: Time: 0.003 0.002 191.4 60: (ns/day) (hour/ns) -60: Performance: 423.240 0.057 +60: Performance: 509.528 0.047 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: 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_full.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 (41 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 (106 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]: @@ -208994,9 +208922,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 196.4 +60: Time: 0.005 0.002 196.6 60: (ns/day) (hour/ns) -60: Performance: 655.452 0.037 +60: Performance: 634.655 0.038 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209015,9 +208943,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 194.3 +60: Time: 0.045 0.023 199.6 60: (ns/day) (hour/ns) -60: Performance: 332.330 0.072 +60: Performance: 34.446 0.697 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209035,14 +208963,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 62 % 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 0.003 195.3 +60: Time: 0.092 0.046 199.6 60: (ns/day) (hour/ns) -60: Performance: 241.145 0.100 +60: Performance: 16.785 1.430 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: 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_full.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 (27 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 (163 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]: @@ -209115,7 +209046,7 @@ 60: Core t (s) Wall t (s) (%) 60: Time: 0.004 0.002 193.9 60: (ns/day) (hour/ns) -60: Performance: 697.768 0.034 +60: Performance: 743.046 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209135,9 +209066,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.4 +60: Time: 0.003 0.002 191.6 60: (ns/day) (hour/ns) -60: Performance: 335.648 0.072 +60: Performance: 509.449 0.047 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209157,13 +209088,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.019 0.010 197.6 +60: Time: 0.011 0.006 196.8 60: (ns/day) (hour/ns) -60: Performance: 81.664 0.294 +60: Performance: 138.994 0.173 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: 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_full.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 (38 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 (134 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]: @@ -209234,9 +209165,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.020 0.010 197.8 +60: Time: 0.036 0.018 199.1 60: (ns/day) (hour/ns) -60: Performance: 148.559 0.162 +60: Performance: 81.564 0.294 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209256,9 +209187,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.007 197.2 +60: Time: 0.003 0.002 192.6 60: (ns/day) (hour/ns) -60: Performance: 119.080 0.202 +60: Performance: 501.922 0.048 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209278,13 +209209,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.4 +60: Time: 0.003 0.001 192.6 60: (ns/day) (hour/ns) -60: Performance: 457.882 0.052 +60: Performance: 571.490 0.042 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: 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_full.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 (38 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 (66 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]: @@ -209386,7 +209317,7 @@ 60: Core t (s) Wall t (s) (%) 60: Time: 0.004 0.002 192.0 60: (ns/day) (hour/ns) -60: Performance: 785.790 0.031 +60: Performance: 762.261 0.031 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209405,9 +209336,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.1 +60: Time: 0.003 0.001 190.6 60: (ns/day) (hour/ns) -60: Performance: 433.709 0.055 +60: Performance: 540.340 0.044 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209426,13 +209357,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.026 0.013 198.0 +60: Time: 0.004 0.002 191.8 60: (ns/day) (hour/ns) -60: Performance: 59.353 0.404 +60: Performance: 400.527 0.060 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: 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_full.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 (48 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 (36 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]: @@ -209532,9 +209463,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.7 +60: Time: 0.014 0.007 198.3 60: (ns/day) (hour/ns) -60: Performance: 500.698 0.048 +60: Performance: 212.317 0.113 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209553,9 +209484,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 196.0 +60: Time: 0.005 0.002 195.7 60: (ns/day) (hour/ns) -60: Performance: 320.036 0.075 +60: Performance: 320.571 0.075 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209574,13 +209505,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 193.2 +60: Time: 0.003 0.002 194.9 60: (ns/day) (hour/ns) -60: Performance: 267.796 0.090 +60: Performance: 439.554 0.055 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: 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_full.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 (28 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 (39 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]: @@ -209669,9 +209600,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 194.5 +60: Time: 0.004 0.002 193.7 60: (ns/day) (hour/ns) -60: Performance: 532.003 0.045 +60: Performance: 790.124 0.030 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209691,9 +209622,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.7 +60: Time: 0.003 0.001 191.2 60: (ns/day) (hour/ns) -60: Performance: 411.752 0.058 +60: Performance: 531.707 0.045 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209713,13 +209644,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.012 0.006 197.0 +60: Time: 0.003 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 124.077 0.193 +60: Performance: 497.862 0.048 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: 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_full.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 (38 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 (39 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]: @@ -209808,9 +209739,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 193.1 +60: Time: 0.004 0.002 193.6 60: (ns/day) (hour/ns) -60: Performance: 589.192 0.041 +60: Performance: 683.296 0.035 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209830,9 +209761,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.6 +60: Time: 0.019 0.010 198.3 60: (ns/day) (hour/ns) -60: Performance: 443.499 0.054 +60: Performance: 81.629 0.294 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -209852,13 +209783,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 192.0 +60: Time: 0.012 0.006 197.7 60: (ns/day) (hour/ns) -60: Performance: 438.608 0.055 +60: Performance: 126.689 0.189 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: 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_full.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 (42 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 (43 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]: @@ -210002,9 +209933,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.032 0.016 198.2 +60: Time: 0.023 0.011 197.6 60: (ns/day) (hour/ns) -60: Performance: 92.010 0.261 +60: Performance: 128.592 0.187 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210023,9 +209954,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.044 0.022 199.0 +60: Time: 0.015 0.008 197.1 60: (ns/day) (hour/ns) -60: Performance: 34.856 0.689 +60: Performance: 103.615 0.232 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210044,13 +209975,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.003 193.7 +60: Time: 0.022 0.011 198.2 60: (ns/day) (hour/ns) -60: Performance: 223.528 0.107 +60: Performance: 70.260 0.342 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: 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_full.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 (98 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 (84 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]: @@ -210194,9 +210125,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.4 +60: Time: 0.010 0.005 195.7 60: (ns/day) (hour/ns) -60: Performance: 48.349 0.496 +60: Performance: 273.889 0.088 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210215,9 +210146,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 193.9 +60: Time: 0.006 0.003 192.7 60: (ns/day) (hour/ns) -60: Performance: 186.201 0.129 +60: Performance: 260.690 0.092 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210236,13 +210167,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 194.2 +60: Time: 0.005 0.003 193.0 60: (ns/day) (hour/ns) -60: Performance: 193.595 0.124 +60: Performance: 285.770 0.084 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: 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_full.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 (96 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 (77 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]: @@ -210375,9 +210306,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 196.1 +60: Time: 0.026 0.013 198.7 60: (ns/day) (hour/ns) -60: Performance: 257.195 0.093 +60: Performance: 110.150 0.218 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210397,9 +210328,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.015 0.008 197.2 +60: Time: 0.022 0.011 198.4 60: (ns/day) (hour/ns) -60: Performance: 101.427 0.237 +60: Performance: 69.362 0.346 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210419,13 +210350,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.042 0.021 198.5 +60: Time: 0.014 0.007 197.6 60: (ns/day) (hour/ns) -60: Performance: 36.464 0.658 +60: Performance: 111.242 0.216 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: 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_full.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 (130 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 (138 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]: @@ -210557,13 +210488,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 69 % 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: 0.043 0.022 199.1 +60: Time: 0.027 0.014 198.5 60: (ns/day) (hour/ns) -60: Performance: 68.188 0.352 +60: Performance: 107.522 0.223 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210583,9 +210511,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.015 0.008 197.3 +60: Time: 0.006 0.003 194.3 60: (ns/day) (hour/ns) -60: Performance: 102.769 0.234 +60: Performance: 253.202 0.095 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210605,14 +210533,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.005 175.3 +60: Time: 0.015 0.008 197.6 60: (ns/day) (hour/ns) -60: Performance: 151.641 0.158 +60: Performance: 101.122 0.237 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: 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_full.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 (115 ms) -60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (748 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 (108 ms) +60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1039 ms total) 60: 60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -210726,9 +210654,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.031 0.016 197.9 +60: Time: 0.063 0.031 199.1 60: (ns/day) (hour/ns) -60: Performance: 93.897 0.256 +60: Performance: 46.741 0.513 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210747,9 +210675,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.003 193.3 +60: Time: 0.006 0.003 192.1 60: (ns/day) (hour/ns) -60: Performance: 225.272 0.107 +60: Performance: 269.656 0.089 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210768,13 +210696,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 193.0 +60: Time: 0.006 0.003 192.2 60: (ns/day) (hour/ns) -60: Performance: 237.528 0.101 +60: Performance: 259.157 0.093 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: 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_full.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 (90 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 (208 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]: @@ -210886,9 +210814,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.029 0.014 198.9 +60: Time: 0.018 0.009 198.8 60: (ns/day) (hour/ns) -60: Performance: 101.544 0.236 +60: Performance: 163.824 0.146 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210907,9 +210835,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.019 0.010 198.5 +60: Time: 0.006 0.003 197.2 60: (ns/day) (hour/ns) -60: Performance: 81.717 0.294 +60: Performance: 247.984 0.097 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -210928,13 +210856,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 192.6 +60: Time: 0.006 0.003 193.9 60: (ns/day) (hour/ns) -60: Performance: 187.410 0.128 +60: Performance: 251.814 0.095 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: 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_full.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 (104 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 (72 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]: @@ -211035,9 +210963,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.027 0.014 198.3 +60: Time: 0.024 0.012 198.6 60: (ns/day) (hour/ns) -60: Performance: 106.243 0.226 +60: Performance: 119.716 0.200 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211057,9 +210985,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 193.0 +60: Time: 0.043 0.022 199.0 60: (ns/day) (hour/ns) -60: Performance: 236.769 0.101 +60: Performance: 35.670 0.673 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211079,13 +211007,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 192.5 +60: Time: 0.005 0.003 192.8 60: (ns/day) (hour/ns) -60: Performance: 213.448 0.112 +60: Performance: 309.029 0.078 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: 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_full.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 (124 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 (143 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]: @@ -211186,9 +211114,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.043 0.022 198.8 +60: Time: 0.026 0.013 198.5 60: (ns/day) (hour/ns) -60: Performance: 67.752 0.354 +60: Performance: 114.032 0.210 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211208,9 +211136,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.005 193.9 +60: Time: 0.006 0.003 195.1 60: (ns/day) (hour/ns) -60: Performance: 163.483 0.147 +60: Performance: 238.518 0.101 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211230,14 +211158,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.007 0.004 192.9 +60: Time: 0.014 0.007 197.9 60: (ns/day) (hour/ns) -60: Performance: 210.310 0.114 +60: Performance: 106.854 0.225 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: 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_full.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 (124 ms) -60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (445 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 (95 ms) +60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (519 ms total) 60: 60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -211326,9 +211254,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 186.5 +60: Time: 0.004 0.002 192.5 60: (ns/day) (hour/ns) -60: Performance: 711.221 0.034 +60: Performance: 759.629 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211348,9 +211276,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.019 0.010 196.8 +60: Time: 0.003 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 79.870 0.300 +60: Performance: 533.534 0.045 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211370,13 +211298,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.053 0.026 199.3 +60: Time: 0.003 0.002 189.3 60: (ns/day) (hour/ns) -60: Performance: 29.437 0.815 +60: Performance: 452.043 0.053 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: 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_full.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 (66 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 (62 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]: @@ -211447,9 +211375,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 192.5 +60: Time: 0.003 0.002 192.3 60: (ns/day) (hour/ns) -60: Performance: 622.094 0.039 +60: Performance: 871.248 0.028 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211469,9 +211397,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 191.2 +60: Time: 0.051 0.026 199.4 60: (ns/day) (hour/ns) -60: Performance: 446.902 0.054 +60: Performance: 30.403 0.789 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211490,14 +211418,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 56 % 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: 0.004 0.002 191.9 +60: Time: 0.043 0.021 199.4 60: (ns/day) (hour/ns) -60: Performance: 366.913 0.065 +60: Performance: 36.316 0.661 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: 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_full.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 (69 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 (123 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]: @@ -211576,9 +211507,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.8 +60: Time: 0.003 0.002 191.8 60: (ns/day) (hour/ns) -60: Performance: 723.584 0.033 +60: Performance: 880.462 0.027 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211598,9 +211529,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.007 196.7 +60: Time: 0.003 0.002 188.9 60: (ns/day) (hour/ns) -60: Performance: 117.658 0.204 +60: Performance: 478.154 0.050 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211620,13 +211551,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.8 +60: Time: 0.003 0.002 189.5 60: (ns/day) (hour/ns) -60: Performance: 444.708 0.054 +60: Performance: 467.463 0.051 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: 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_full.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 (46 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 (104 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]: @@ -211713,9 +211644,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.4 +60: Time: 0.005 0.002 196.4 60: (ns/day) (hour/ns) -60: Performance: 510.786 0.047 +60: Performance: 617.047 0.039 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211735,9 +211666,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 195.0 +60: Time: 0.004 0.002 195.3 60: (ns/day) (hour/ns) -60: Performance: 324.301 0.074 +60: Performance: 393.093 0.061 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211757,13 +211688,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 189.8 +60: Time: 0.004 0.002 191.8 60: (ns/day) (hour/ns) -60: Performance: 302.354 0.079 +60: Performance: 361.705 0.066 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: 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_full.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 (53 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 (140 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]: @@ -211834,9 +211765,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 195.0 +60: Time: 0.005 0.002 196.2 60: (ns/day) (hour/ns) -60: Performance: 362.857 0.066 +60: Performance: 617.356 0.039 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211856,9 +211787,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.038 0.019 199.3 +60: Time: 0.004 0.002 194.2 60: (ns/day) (hour/ns) -60: Performance: 40.865 0.587 +60: Performance: 389.060 0.062 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211878,13 +211809,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.007 197.3 +60: Time: 0.004 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 113.887 0.211 +60: Performance: 367.368 0.065 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: 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_full.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 (83 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 (116 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]: @@ -211955,9 +211886,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.024 0.012 198.7 +60: Time: 0.005 0.003 196.4 60: (ns/day) (hour/ns) -60: Performance: 124.153 0.193 +60: Performance: 566.179 0.042 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211977,9 +211908,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 195.4 +60: Time: 0.004 0.002 195.1 60: (ns/day) (hour/ns) -60: Performance: 304.215 0.079 +60: Performance: 370.203 0.065 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -211999,14 +211930,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 192.4 +60: Time: 0.029 0.014 198.5 60: (ns/day) (hour/ns) -60: Performance: 290.971 0.082 +60: Performance: 54.032 0.444 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: 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_full.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 (69 ms) -60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (388 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 (98 ms) +60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (645 ms total) 60: 60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -212110,9 +212041,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 192.6 +60: Time: 0.004 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 549.857 0.044 +60: Performance: 688.796 0.035 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212131,9 +212062,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.0 +60: Time: 0.003 0.002 190.5 60: (ns/day) (hour/ns) -60: Performance: 382.759 0.063 +60: Performance: 507.467 0.047 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212152,13 +212083,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.4 +60: Time: 0.003 0.002 189.8 60: (ns/day) (hour/ns) -60: Performance: 333.077 0.072 +60: Performance: 452.294 0.053 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: 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_full.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 (42 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 (75 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]: @@ -212240,9 +212171,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.030 0.015 198.6 +60: Time: 0.004 0.002 192.0 60: (ns/day) (hour/ns) -60: Performance: 97.779 0.245 +60: Performance: 742.867 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212261,9 +212192,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 189.7 +60: Time: 0.003 0.002 190.3 60: (ns/day) (hour/ns) -60: Performance: 491.707 0.049 +60: Performance: 445.255 0.054 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212282,13 +212213,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 188.2 +60: Time: 0.003 0.002 190.7 60: (ns/day) (hour/ns) -60: Performance: 421.763 0.057 +60: Performance: 483.973 0.050 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: 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_full.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 (46 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 (63 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]: @@ -212390,9 +212321,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.9 +60: Time: 0.005 0.002 196.5 60: (ns/day) (hour/ns) -60: Performance: 485.277 0.049 +60: Performance: 634.851 0.038 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212411,9 +212342,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 193.3 +60: Time: 0.004 0.002 196.3 60: (ns/day) (hour/ns) -60: Performance: 275.069 0.087 +60: Performance: 414.631 0.058 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212432,13 +212363,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 191.1 +60: Time: 0.027 0.013 198.6 60: (ns/day) (hour/ns) -60: Performance: 270.865 0.089 +60: Performance: 57.779 0.415 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: 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_full.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 (49 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 (70 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]: @@ -212520,9 +212451,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 193.9 +60: Time: 0.004 0.002 196.3 60: (ns/day) (hour/ns) -60: Performance: 509.519 0.047 +60: Performance: 713.032 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212541,9 +212472,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.014 0.007 198.2 +60: Time: 0.004 0.002 195.6 60: (ns/day) (hour/ns) -60: Performance: 109.885 0.218 +60: Performance: 355.244 0.068 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212562,14 +212493,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 192.0 +60: Time: 0.004 0.002 193.0 60: (ns/day) (hour/ns) -60: Performance: 253.655 0.095 +60: Performance: 386.341 0.062 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: 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_full.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 (47 ms) -60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (186 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 (74 ms) +60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (283 ms total) 60: 60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -212674,9 +212605,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.5 +60: Time: 0.004 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 648.893 0.037 +60: Performance: 778.738 0.031 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212696,9 +212627,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.006 196.9 +60: Time: 0.003 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 121.779 0.197 +60: Performance: 488.540 0.049 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212718,13 +212649,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.3 +60: Time: 0.003 0.002 189.2 60: (ns/day) (hour/ns) -60: Performance: 347.485 0.069 +60: Performance: 506.050 0.047 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: 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_full.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 (67 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 (74 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]: @@ -212811,9 +212742,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.9 +60: Time: 0.004 0.002 191.5 60: (ns/day) (hour/ns) -60: Performance: 695.405 0.035 +60: Performance: 782.397 0.031 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212833,9 +212764,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.036 0.018 198.1 +60: Time: 0.003 0.001 187.8 60: (ns/day) (hour/ns) -60: Performance: 42.807 0.561 +60: Performance: 531.707 0.045 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212855,13 +212786,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.026 0.013 197.4 +60: Time: 0.003 0.002 190.1 60: (ns/day) (hour/ns) -60: Performance: 59.466 0.404 +60: Performance: 478.224 0.050 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: 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_full.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 (61 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 (64 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]: @@ -212948,9 +212879,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 194.2 +60: Time: 0.004 0.002 192.0 60: (ns/day) (hour/ns) -60: Performance: 534.264 0.045 +60: Performance: 749.099 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212970,9 +212901,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.5 +60: Time: 0.003 0.002 188.5 60: (ns/day) (hour/ns) -60: Performance: 408.708 0.059 +60: Performance: 485.847 0.049 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -212994,11 +212925,11 @@ 60: Core t (s) Wall t (s) (%) 60: Time: 0.003 0.002 190.7 60: (ns/day) (hour/ns) -60: Performance: 505.266 0.047 +60: Performance: 460.467 0.052 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: 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_full.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 (50 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 (72 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]: @@ -213089,9 +213020,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 192.7 +60: Time: 0.004 0.002 192.4 60: (ns/day) (hour/ns) -60: Performance: 590.435 0.041 +60: Performance: 789.112 0.030 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213111,9 +213042,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.023 0.012 198.2 +60: Time: 0.003 0.002 189.1 60: (ns/day) (hour/ns) -60: Performance: 66.164 0.363 +60: Performance: 479.702 0.050 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213133,13 +213064,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.1 +60: Time: 0.003 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 424.507 0.057 +60: Performance: 482.755 0.050 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: 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_full.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 (43 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 (71 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]: @@ -213210,9 +213141,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.6 +60: Time: 0.003 0.002 190.6 60: (ns/day) (hour/ns) -60: Performance: 715.101 0.034 +60: Performance: 802.997 0.030 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213232,9 +213163,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 189.8 +60: Time: 0.003 0.002 183.4 60: (ns/day) (hour/ns) -60: Performance: 346.820 0.069 +60: Performance: 490.893 0.049 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213254,13 +213185,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.026 0.013 198.5 +60: Time: 0.003 0.002 188.9 60: (ns/day) (hour/ns) -60: Performance: 59.273 0.405 +60: Performance: 497.330 0.048 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: 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_full.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 (53 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 (71 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]: @@ -213331,9 +213262,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.044 0.022 198.5 +60: Time: 0.004 0.002 192.0 60: (ns/day) (hour/ns) -60: Performance: 65.951 0.364 +60: Performance: 754.512 0.032 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213353,9 +213284,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.016 0.008 197.5 +60: Time: 0.003 0.002 190.1 60: (ns/day) (hour/ns) -60: Performance: 93.584 0.256 +60: Performance: 460.208 0.052 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213375,13 +213306,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.019 0.009 196.5 +60: Time: 0.003 0.002 188.8 60: (ns/day) (hour/ns) -60: Performance: 82.405 0.291 +60: Performance: 458.332 0.052 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: 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_full.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 (64 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 (111 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]: @@ -213480,9 +213411,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.4 +60: Time: 0.004 0.002 191.1 60: (ns/day) (hour/ns) -60: Performance: 678.330 0.035 +60: Performance: 702.703 0.034 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213502,9 +213433,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.020 0.010 195.8 +60: Time: 0.003 0.002 188.2 60: (ns/day) (hour/ns) -60: Performance: 77.708 0.309 +60: Performance: 448.377 0.054 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213524,13 +213455,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 192.1 +60: Time: 0.003 0.002 190.0 60: (ns/day) (hour/ns) -60: Performance: 355.670 0.067 +60: Performance: 453.363 0.053 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: 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_full.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 (53 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 (107 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]: @@ -213609,9 +213540,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.030 0.015 198.8 +60: Time: 0.019 0.010 197.5 60: (ns/day) (hour/ns) -60: Performance: 95.986 0.250 +60: Performance: 151.403 0.159 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213631,9 +213562,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 190.7 +60: Time: 0.003 0.002 189.9 60: (ns/day) (hour/ns) -60: Performance: 371.892 0.065 +60: Performance: 493.791 0.049 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213653,13 +213584,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 186.0 +60: Time: 0.020 0.010 198.3 60: (ns/day) (hour/ns) -60: Performance: 437.432 0.055 +60: Performance: 78.178 0.307 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: 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_full.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 (49 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 (47 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]: @@ -213738,9 +213669,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 191.0 +60: Time: 0.004 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 540.972 0.044 +60: Performance: 717.182 0.033 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213760,9 +213691,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.029 0.015 198.1 +60: Time: 0.003 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 53.334 0.450 +60: Performance: 544.217 0.044 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213782,13 +213713,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 190.7 +60: Time: 0.003 0.002 190.4 60: (ns/day) (hour/ns) -60: Performance: 446.107 0.054 +60: Performance: 485.702 0.049 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: 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_full.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 (50 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 (36 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]: @@ -213891,9 +213822,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.2 +60: Time: 0.005 0.003 195.5 60: (ns/day) (hour/ns) -60: Performance: 522.882 0.046 +60: Performance: 581.188 0.041 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213913,9 +213844,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 191.7 +60: Time: 0.004 0.002 196.1 60: (ns/day) (hour/ns) -60: Performance: 370.035 0.065 +60: Performance: 383.524 0.063 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -213935,13 +213866,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.038 0.019 198.7 +60: Time: 0.004 0.002 190.6 60: (ns/day) (hour/ns) -60: Performance: 41.019 0.585 +60: Performance: 379.773 0.063 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: 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_full.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 (56 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 (36 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]: @@ -214028,9 +213959,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 195.1 +60: Time: 0.005 0.003 196.6 60: (ns/day) (hour/ns) -60: Performance: 539.929 0.044 +60: Performance: 575.864 0.042 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214050,9 +213981,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 194.5 +60: Time: 0.004 0.002 195.3 60: (ns/day) (hour/ns) -60: Performance: 334.787 0.072 +60: Performance: 364.494 0.066 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214072,13 +214003,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.017 0.008 197.2 +60: Time: 0.004 0.002 192.5 60: (ns/day) (hour/ns) -60: Performance: 92.485 0.260 +60: Performance: 377.487 0.064 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: 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_full.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 (60 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 (35 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]: @@ -214165,9 +214096,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 196.3 +60: Time: 0.005 0.003 196.6 60: (ns/day) (hour/ns) -60: Performance: 506.669 0.047 +60: Performance: 567.431 0.042 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214187,9 +214118,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 193.6 +60: Time: 0.004 0.002 195.6 60: (ns/day) (hour/ns) -60: Performance: 278.260 0.086 +60: Performance: 366.913 0.065 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214209,13 +214140,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 195.8 +60: Time: 0.004 0.002 192.4 60: (ns/day) (hour/ns) -60: Performance: 135.658 0.177 +60: Performance: 363.559 0.066 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: 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_full.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 (49 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 (35 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]: @@ -214306,9 +214237,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.014 0.007 197.3 +60: Time: 0.005 0.003 196.5 60: (ns/day) (hour/ns) -60: Performance: 204.834 0.117 +60: Performance: 563.126 0.043 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214328,9 +214259,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.009 0.004 195.1 +60: Time: 0.004 0.002 195.6 60: (ns/day) (hour/ns) -60: Performance: 174.916 0.137 +60: Performance: 375.834 0.064 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214350,13 +214281,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.007 70.2 +60: Time: 0.004 0.002 189.6 60: (ns/day) (hour/ns) -60: Performance: 119.172 0.201 +60: Performance: 337.908 0.071 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: 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_full.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 (67 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 (36 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]: @@ -214427,9 +214358,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.3 +60: Time: 0.005 0.002 196.3 60: (ns/day) (hour/ns) -60: Performance: 509.561 0.047 +60: Performance: 595.687 0.040 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214449,9 +214380,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.020 0.010 197.7 +60: Time: 0.004 0.002 195.9 60: (ns/day) (hour/ns) -60: Performance: 77.523 0.310 +60: Performance: 421.490 0.057 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214471,13 +214402,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 191.3 +60: Time: 0.004 0.002 192.8 60: (ns/day) (hour/ns) -60: Performance: 292.458 0.082 +60: Performance: 409.838 0.059 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: 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_full.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 (51 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 (35 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]: @@ -214548,9 +214479,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.030 0.015 199.2 +60: Time: 0.005 0.002 197.2 60: (ns/day) (hour/ns) -60: Performance: 96.371 0.249 +60: Performance: 606.596 0.040 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214570,9 +214501,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 194.9 +60: Time: 0.003 0.002 196.5 60: (ns/day) (hour/ns) -60: Performance: 333.998 0.072 +60: Performance: 437.902 0.055 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214592,13 +214523,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.021 0.011 197.9 +60: Time: 0.004 0.002 193.1 60: (ns/day) (hour/ns) -60: Performance: 72.642 0.330 +60: Performance: 419.430 0.057 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: 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_full.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 (46 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 (28 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 60: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (0 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/16 @@ -214673,9 +214604,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 196.5 +60: Time: 0.005 0.002 197.3 60: (ns/day) (hour/ns) -60: Performance: 538.985 0.045 +60: Performance: 599.805 0.040 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214695,9 +214626,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 189.3 +60: Time: 0.004 0.002 195.8 60: (ns/day) (hour/ns) -60: Performance: 350.058 0.069 +60: Performance: 414.842 0.058 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214717,14 +214648,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 191.5 +60: Time: 0.004 0.002 193.1 60: (ns/day) (hour/ns) -60: Performance: 275.278 0.087 +60: Performance: 376.355 0.064 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: 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_full.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 (36 ms) -60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (862 ms total) +60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (903 ms total) 60: 60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 60: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -214797,9 +214728,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 196.2 +60: Time: 0.007 0.004 195.7 60: (ns/day) (hour/ns) -60: Performance: 369.384 0.065 +60: Performance: 397.689 0.060 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214819,9 +214750,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 194.7 +60: Time: 0.005 0.003 195.0 60: (ns/day) (hour/ns) -60: Performance: 259.880 0.092 +60: Performance: 302.859 0.079 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214841,14 +214772,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.022 0.011 197.4 +60: Time: 0.020 0.010 197.7 60: (ns/day) (hour/ns) -60: Performance: 70.589 0.340 +60: Performance: 75.900 0.316 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: 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_full.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 (73 ms) -60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (73 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 (45 ms) +60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (45 ms total) 60: 60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -214948,9 +214879,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.002 191.6 +60: Time: 0.021 0.011 197.9 60: (ns/day) (hour/ns) -60: Performance: 609.598 0.039 +60: Performance: 138.852 0.173 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214969,9 +214900,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.007 196.6 +60: Time: 0.004 0.002 190.4 60: (ns/day) (hour/ns) -60: Performance: 117.147 0.205 +60: Performance: 358.366 0.067 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -214990,13 +214921,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.005 0.003 192.3 +60: Time: 0.004 0.002 190.7 60: (ns/day) (hour/ns) -60: Performance: 281.795 0.085 +60: Performance: 405.961 0.059 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: 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_full.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 (72 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 (51 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]: @@ -215094,9 +215025,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.4 +60: Time: 0.006 0.003 196.3 60: (ns/day) (hour/ns) -60: Performance: 473.855 0.051 +60: Performance: 475.244 0.051 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -215115,9 +215046,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.015 0.008 196.6 +60: Time: 0.005 0.002 195.5 60: (ns/day) (hour/ns) -60: Performance: 98.681 0.243 +60: Performance: 333.349 0.072 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -215136,18 +215067,18 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.015 0.007 196.2 +60: Time: 0.005 0.003 194.2 60: (ns/day) (hour/ns) -60: Performance: 104.031 0.231 +60: Performance: 310.766 0.077 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: 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_full.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 (90 ms) -60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (162 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 (44 ms) +60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (96 ms total) 60: 60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -60: Setting the AWH bias MC random seed to 1534839790 +60: Setting the AWH bias MC random seed to -574644289 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 @@ -215178,7 +215109,7 @@ 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 -16910369 +60: Setting the AWH bias MC random seed to -681841921 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 @@ -215260,9 +215191,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 194.5 +60: Time: 0.018 0.009 196.6 60: (ns/day) (hour/ns) -60: Performance: 255.044 0.094 +60: Performance: 161.475 0.149 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -215282,9 +215213,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.048 0.024 198.7 +60: Time: 0.006 0.003 190.3 60: (ns/day) (hour/ns) -60: Performance: 32.320 0.743 +60: Performance: 230.510 0.104 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -215304,15 +215235,15 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.008 0.004 192.4 +60: Time: 0.013 0.007 194.6 60: (ns/day) (hour/ns) -60: Performance: 188.177 0.128 +60: Performance: 119.281 0.201 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: 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_full.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 (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 ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (101 ms) 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -60: Setting the AWH bias MC random seed to -12845322 +60: Setting the AWH bias MC random seed to -8455253 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 @@ -215343,7 +215274,7 @@ 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 -142938497 +60: Setting the AWH bias MC random seed to -1610612931 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 @@ -215425,9 +215356,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.007 194.5 +60: Time: 0.043 0.022 198.4 60: (ns/day) (hour/ns) -60: Performance: 217.928 0.110 +60: Performance: 68.170 0.352 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -215447,9 +215378,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.049 0.025 198.2 +60: Time: 0.007 0.003 190.5 60: (ns/day) (hour/ns) -60: Performance: 31.394 0.764 +60: Performance: 222.278 0.108 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -215468,15 +215399,18 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 69 % 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: 0.039 0.020 197.2 +60: Time: 0.023 0.012 197.3 60: (ns/day) (hour/ns) -60: Performance: 39.516 0.607 +60: Performance: 65.694 0.365 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: 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_full.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 (166 ms) -60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (334 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 (119 ms) +60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (221 ms total) 60: 60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 60: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -215571,9 +215505,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.036 0.018 199.3 +60: Time: 0.042 0.021 199.4 60: (ns/day) (hour/ns) -60: Performance: 82.463 0.291 +60: Performance: 69.400 0.346 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -215593,9 +215527,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.006 197.4 +60: Time: 0.021 0.011 198.7 60: (ns/day) (hour/ns) -60: Performance: 122.797 0.195 +60: Performance: 72.101 0.333 60: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 60: log). 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) @@ -215614,18 +215548,15 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 38 % 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: 0.046 0.023 198.3 +60: Time: 0.010 0.005 193.5 60: (ns/day) (hour/ns) -60: Performance: 33.305 0.721 +60: Performance: 145.356 0.165 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: 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_full.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 (197 ms) -60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (197 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 (113 ms) +60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (113 ms total) 60: 60: [----------] 3 tests from Checking/InitialConstraintsTest 60: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -215657,7 +215588,7 @@ 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 -58726673 +60: Setting the LD random seed to 2145316570 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -215681,12 +215612,15 @@ 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: 0.003 0.001 188.6 +60: Time: 0.002 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 118.777 0.202 +60: Performance: 132.452 0.181 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 (22 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (9 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/1 60: Number of degrees of freedom in T-Coupling group rest is 11.00 60: @@ -215716,7 +215650,7 @@ 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 -136745483 +60: Setting the LD random seed to 938913011 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -215741,11 +215675,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.004 0.002 193.3 +60: Time: 0.004 0.002 194.3 60: (ns/day) (hour/ns) -60: Performance: 84.022 0.286 +60: Performance: 95.290 0.252 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 (19 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (9 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]: @@ -215780,7 +215714,7 @@ 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 -562038833 +60: Setting the LD random seed to -83902601 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -215805,17 +215739,17 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 188.1 +60: Time: 0.002 0.001 186.0 60: (ns/day) (hour/ns) -60: Performance: 107.533 0.223 +60: Performance: 135.980 0.176 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 (10 ms) -60: [----------] 3 tests from Checking/InitialConstraintsTest (53 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (9 ms) +60: [----------] 3 tests from Checking/InitialConstraintsTest (28 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 66 tests from 13 test suites ran. (5389 ms total) +60: [==========] 66 tests from 13 test suites ran. (7394 ms total) 60: [ PASSED ] 66 tests. -60/81 Test #60: MdrunIOTests ................................... Passed 6.40 sec +60/81 Test #60: MdrunIOTests ................................... Passed 8.56 sec test 61 Start 61: MdrunTestsOneRank @@ -215826,7 +215760,7 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from CompelTest 61: [ RUN ] CompelTest.SwapCanRun -61: Setting the LD random seed to -268452119 +61: Setting the LD random seed to -277087233 61: 61: Generated 330891 of the 330891 non-bonded parameter combinations 61: Generating 1-4 interactions: fudge = 0.5 @@ -215906,13 +215840,13 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 44 % of the run time was spent in pair search, +61: NOTE: 43 % 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: 0.631 0.316 199.9 +61: Time: 0.621 0.311 199.9 61: (ns/day) (hour/ns) -61: Performance: 4.104 5.847 +61: Performance: 4.169 5.756 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -215935,28 +215869,26 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 30 % 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: 0.413 0.207 199.8 +61: Time: 0.431 0.216 199.9 61: (ns/day) (hour/ns) -61: Performance: 6.276 3.824 -61: [ OK ] CompelTest.SwapCanRun (1629 ms) -61: [----------] 1 test from CompelTest (1629 ms total) +61: Performance: 6.007 3.995 +61: [ OK ] CompelTest.SwapCanRun (1385 ms) +61: [----------] 1 test from CompelTest (1385 ms total) 61: 61: [----------] 6 tests from BondedInteractionsTest 61: [ RUN ] BondedInteractionsTest.NormalBondWorks -61: Setting the LD random seed to -1114177571 -61: -61: Generated 3 of the 3 non-bonded parameter combinations -61: -61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_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 -6570019 +61: +61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 61: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -215974,6 +215906,10 @@ 61: 61: 61: There were 3 notes +61: +61: Excluding 3 bonded neighbours molecule type 'butane' +61: +61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 61: 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) @@ -215993,19 +215929,17 @@ 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 192.3 +61: Time: 0.001 0.001 192.5 61: (ns/day) (hour/ns) -61: Performance: 163.017 0.147 -61: -61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.NormalBondWorks (24 ms) +61: Performance: 164.051 0.146 +61: [ OK ] BondedInteractionsTest.NormalBondWorks (7 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 2146758651 +61: Setting the LD random seed to -741352481 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -216042,30 +215976,28 @@ 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: [ OK ] BondedInteractionsTest.TabulatedBondWorks (24 ms) -61: [ RUN ] BondedInteractionsTest.NormalAngleWorks 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 26 % of the run time was spent in pair search, +61: NOTE: 25 % 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 0.001 190.6 +61: Time: 0.001 0.001 193.8 61: (ns/day) (hour/ns) -61: Performance: 123.851 0.194 +61: Performance: 129.842 0.185 +61: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) +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 -1087441132 +61: Setting the LD random seed to -173061 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: 61: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_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 @@ -216081,6 +216013,8 @@ 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 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). @@ -216097,21 +216031,25 @@ 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: 26 % of the run time was spent in pair search, +61: NOTE: 25 % 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 0.001 193.1 +61: Time: 0.001 0.001 193.3 61: (ns/day) (hour/ns) -61: Performance: 137.895 0.174 -61: [ OK ] BondedInteractionsTest.NormalAngleWorks (9 ms) +61: Performance: 160.349 0.150 +61: [ OK ] BondedInteractionsTest.NormalAngleWorks (7 ms) 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 1576916991 +61: Setting the LD random seed to -101195799 +61: +61: Generated 3 of the 3 non-bonded parameter combinations +61: +61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 61: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -216128,13 +216066,9 @@ 61: buffer of 10%. Check your energy drift! 61: 61: -61: There were 3 notes -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: +61: There were 3 notes 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -216150,25 +216084,26 @@ 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: 26 % 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 0.004 197.8 +61: Time: 0.001 0.001 192.8 61: (ns/day) (hour/ns) -61: Performance: 19.690 1.219 -61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (23 ms) +61: Performance: 169.896 0.141 +61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 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 -336859137 +61: Setting the LD random seed to -135467525 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: 61: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_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 @@ -216185,6 +216120,8 @@ 61: 61: 61: There were 3 notes +61: +61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 61: 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) @@ -216200,14 +216137,14 @@ 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: 26 % of the run time was spent in pair search, +61: NOTE: 31 % 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 0.001 192.9 +61: Time: 0.001 0.001 193.9 61: (ns/day) (hour/ns) -61: Performance: 133.182 0.180 -61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (7 ms) +61: Performance: 137.216 0.175 +61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 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]: @@ -216223,6 +216160,11 @@ 61: molecules in the same moleculetype definition by mistake. Run with -v to 61: get information for each atom. 61: +61: Setting the LD random seed to 2008547167 +61: +61: Generated 3 of the 3 non-bonded parameter combinations +61: +61: Excluding 3 bonded neighbours molecule type 'butane' 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_TabulatedDihedralWorks_input.mdp]: @@ -216230,17 +216172,12 @@ 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 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -61: Setting the LD random seed to -536871058 -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: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI process 61: @@ -216253,22 +216190,28 @@ 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: 23 % of the run time was spent in pair search, +61: NOTE: 32 % 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 0.001 188.9 +61: Time: 0.001 0.001 193.3 61: (ns/day) (hour/ns) -61: Performance: 139.326 0.172 -61: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (18 ms) -61: [----------] 6 tests from BondedInteractionsTest (108 ms total) +61: Performance: 156.471 0.153 +61: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) +61: [----------] 6 tests from BondedInteractionsTest (51 ms total) 61: 61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 -61: Setting the LD random seed to -1342390657 +61: Setting the LD random seed to -108678 +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: +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. @@ -216276,6 +216219,14 @@ 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: 0.94 +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 61: and for highly parallel simulations between 0.25 and 0.33, @@ -216284,20 +216235,6 @@ 61: 61: 61: There were 2 notes -61: -61: Generated 2211 of the 2211 1-4 parameter combinations -61: -61: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -61: -61: turning H bonds into constraints... -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: 0.94 -61: -61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -216312,12 +216249,12 @@ 61: 4 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: Setting the LD random seed to -3752577 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.024 0.012 198.2 +61: Time: 0.014 0.007 196.5 61: (ns/day) (hour/ns) -61: Performance: 35.910 0.668 +61: Performance: 59.375 0.404 +61: Setting the LD random seed to -1914751233 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: Generating 1-4 interactions: fudge = 0.5 @@ -216340,13 +216277,13 @@ 61: 61: Estimate for the relative computational load of the PME mesh part: 0.94 61: -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, 61: for higher performance, increase the cut-off and the PME grid spacing. 61: 61: +61: 61: This run will generate roughly 0 Mb of data 61: 61: There were 2 notes @@ -216364,12 +216301,11 @@ 61: 4 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (786 ms) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.028 0.014 197.6 +61: Time: 0.012 0.006 195.9 61: (ns/day) (hour/ns) -61: Performance: 30.459 0.788 +61: Performance: 70.561 0.340 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: 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: Reading energy frame 0 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) @@ -216377,11 +216313,12 @@ 61: 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: 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: Reading energy frame 0 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 ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -61: Setting the LD random seed to -134496522 +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 (485 ms) +61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 +61: Setting the LD random seed to -607200501 +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: @@ -216389,12 +216326,12 @@ 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 @@ -216408,9 +216345,9 @@ 61: 61: 61: -61: This run will generate roughly 0 Mb of data -61: 61: There were 2 notes +61: +61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -216427,42 +216364,42 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.028 0.014 198.1 +61: Time: 0.014 0.007 196.8 61: (ns/day) (hour/ns) -61: Performance: 30.080 0.798 -61: Setting the LD random seed to -1113595977 +61: Performance: 59.384 0.404 +61: Setting the LD random seed to -67634507 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations -61: 61: Generating 1-4 interactions: fudge = 0.5 +61: 61: Generated 2211 of the 2211 1-4 parameter combinations 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: 0.94 -61: -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, 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: +61: Estimate for the relative computational load of the PME mesh part: 0.94 +61: +61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -216479,27 +216416,23 @@ 61: 4 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (85 ms) -61: -61: NOTE: 10 % of the run time was spent in domain decomposition, -61: 2 % 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: 0.014 0.007 196.6 +61: Time: 0.012 0.006 196.2 61: (ns/day) (hour/ns) -61: Performance: 60.167 0.399 +61: Performance: 72.094 0.333 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: 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: Reading energy frame 0 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/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.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_sim1.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 [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (873 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 (68 ms) +61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (553 ms total) 61: 61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -61: Setting the LD random seed to -1109402646 +61: Setting the LD random seed to -604359169 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: Generating 1-4 interactions: fudge = 0.5 @@ -216512,10 +216445,10 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). @@ -216531,27 +216464,29 @@ 61: 4 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: Setting the LD random seed to -948496163 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.007 0.004 193.3 +61: Time: 0.005 0.003 191.7 61: (ns/day) (hour/ns) -61: Performance: 117.758 0.204 +61: Performance: 164.647 0.146 +61: Setting the LD random seed to -107219150 +61: Generating 1-4 interactions: fudge = 0.5 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: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: +61: turning H bonds into constraints... 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: turning H bonds into constraints... 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -216564,25 +216499,23 @@ 61: 61: Using 2 OpenMP threads 61: -61: -61: This run will generate roughly 0 Mb of data 61: starting mdrun 'spc2' 61: 4 steps, 0.0 ps. 61: 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.019 0.009 197.0 +61: Time: 0.006 0.003 193.2 61: (ns/day) (hour/ns) -61: Performance: 45.779 0.524 +61: Performance: 140.286 0.171 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: 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: Reading energy frame 0 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_sim2.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_sim1.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 (44 ms) -61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (46 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 (25 ms) +61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (25 ms total) 61: 61: [----------] 8 tests from FreezeWorks/FreezeGroupTest 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -216596,8 +216529,8 @@ 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_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: @@ -216631,8 +216564,6 @@ 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 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. @@ -216642,6 +216573,8 @@ 61: There were 5 notes 61: 61: There was 1 warning +61: +61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -216656,13 +216589,13 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (29 ms) -61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 195.4 +61: Time: 0.008 0.004 192.5 61: (ns/day) (hour/ns) -61: Performance: 166.148 0.144 +61: Performance: 189.094 0.127 +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (25 ms) +61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 61: 61: 61: @@ -216675,8 +216608,8 @@ 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: 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: @@ -216697,11 +216630,11 @@ 61: 61: Number of degrees of freedom in T-Coupling group System is 25.50 61: -61: 61: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 61: NVE simulation: will use the initial temperature of 318.937 K for 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 @@ -216737,12 +216670,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 193.1 +61: Time: 0.008 0.004 192.9 61: (ns/day) (hour/ns) -61: Performance: 167.789 0.143 -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (35 ms) +61: Performance: 181.325 0.132 61: 61: +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (25 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]: @@ -216795,11 +216728,11 @@ 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: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -216814,14 +216747,14 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (38 ms) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.011 0.006 195.8 +61: Time: 0.010 0.005 195.9 61: (ns/day) (hour/ns) -61: Performance: 139.541 0.172 +61: Performance: 159.229 0.151 61: 61: +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (25 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. @@ -216873,11 +216806,11 @@ 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: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -216893,14 +216826,14 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (32 ms) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.012 0.006 196.1 +61: Time: 0.009 0.005 196.1 61: (ns/day) (hour/ns) -61: Performance: 122.737 0.196 +61: Performance: 165.853 0.145 61: 61: +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (27 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]: @@ -216942,14 +216875,14 @@ 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. 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 @@ -216970,12 +216903,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.012 0.006 196.6 +61: Time: 0.010 0.005 195.2 61: (ns/day) (hour/ns) -61: Performance: 127.691 0.188 +61: Performance: 159.074 0.151 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (31 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (28 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: @@ -216988,8 +216921,8 @@ 61: Setting nstcalcenergy (100) equal to nstenergy (4) 61: 61: Generated 2145 of the 2145 non-bonded parameter combinations -61: 61: Generating 1-4 interactions: fudge = 0.5 +61: 61: Generated 2145 of the 2145 1-4 parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' @@ -217043,14 +216976,14 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (31 ms) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 194.7 +61: Time: 0.008 0.004 195.7 61: (ns/day) (hour/ns) -61: Performance: 160.420 0.150 +61: Performance: 192.532 0.125 61: 61: +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (30 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]: @@ -217092,13 +217025,13 @@ 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_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: This run will generate roughly 0 Mb of data 61: 61: There were 4 notes 61: @@ -217118,19 +217051,18 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (30 ms) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.010 0.005 195.3 +61: Time: 0.009 0.005 194.4 61: (ns/day) (hour/ns) -61: Performance: 157.941 0.152 +61: Performance: 166.990 0.144 61: 61: -61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (235 ms total) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (30 ms) +61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (194 ms total) 61: 61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 -61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 61: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -217141,13 +217073,14 @@ 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 -9718433 +61: Setting gen_seed to 2139078335 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 @@ -217173,13 +217106,13 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (14 ms) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.007 0.004 191.7 +61: Time: 0.006 0.003 193.1 61: (ns/day) (hour/ns) -61: Performance: 440.802 0.054 +61: Performance: 517.820 0.046 61: +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (11 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -217191,14 +217124,14 @@ 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_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: Generating 1-4 interactions: fudge = 0.5 61: Generated 3 of the 3 1-4 parameter combinations 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -412221974 +61: Setting gen_seed to -1149376513 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 @@ -217207,9 +217140,9 @@ 61: Net Acceleration in Y direction, will not be corrected 61: Net Acceleration in Z direction, will not be corrected 61: -61: This run will generate roughly 0 Mb of data -61: 61: There were 2 notes +61: +61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -217225,15 +217158,12 @@ 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: 0.007 0.003 194.4 +61: Time: 0.006 0.003 193.5 61: (ns/day) (hour/ns) -61: Performance: 445.528 0.054 +61: Performance: 512.129 0.047 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (13 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -217247,23 +217177,23 @@ 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: -61: Generating 1-4 interactions: fudge = 0.5 61: Generated 3 of the 3 1-4 parameter combinations -61: -61: Excluding 2 bonded neighbours molecule type 'SOL' -61: -61: Setting gen_seed to 928775471 -61: -61: Velocities were taken from a Maxwell distribution at 0 K +61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 61: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 61: Net Acceleration in X direction, will not be corrected 61: Net Acceleration in Y direction, will not be corrected 61: Net Acceleration in Z direction, will not be corrected 61: -61: This run will generate roughly 0 Mb of data -61: 61: There were 2 notes +61: +61: Excluding 2 bonded neighbours molecule type 'SOL' +61: +61: Setting gen_seed to -70522882 +61: +61: Velocities were taken from a Maxwell distribution at 0 K +61: +61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 61: 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) @@ -217278,14 +217208,14 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) +61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 196.0 +61: Time: 0.007 0.004 194.4 61: (ns/day) (hour/ns) -61: Performance: 328.432 0.073 +61: Performance: 442.776 0.054 61: -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]: 61: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -217296,14 +217226,14 @@ 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_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: Generating 1-4 interactions: fudge = 0.5 61: Generated 3 of the 3 1-4 parameter combinations 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -39851158 +61: Setting gen_seed to -206995969 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 @@ -217312,9 +217242,9 @@ 61: Net Acceleration in Y direction, will not be corrected 61: Net Acceleration in Z direction, will not be corrected 61: -61: This run will generate roughly 0 Mb of data -61: 61: There were 2 notes +61: +61: This run will generate roughly 0 Mb of data 61: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 61: log). 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) @@ -217329,21 +217259,21 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. -61: -61: Core t (s) Wall t (s) (%) -61: Time: 0.008 0.004 195.3 -61: (ns/day) (hour/ns) -61: Performance: 377.378 0.064 -61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (13 ms) -61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (63 ms total) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (12 ms) +61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (47 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 22 tests from 6 test suites ran. (3499 ms total) +61: [==========] 22 tests from 6 test suites ran. (2866 ms total) 61: [ PASSED ] 21 tests. 61: [ SKIPPED ] 1 test, listed below: 61: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -61/81 Test #61: MdrunTestsOneRank .............................. Passed 4.29 sec +61: +61: Core t (s) Wall t (s) (%) +61: Time: 0.007 0.004 194.8 +61: (ns/day) (hour/ns) +61: Performance: 436.466 0.055 +61: +61/81 Test #61: MdrunTestsOneRank .............................. Passed 3.40 sec test 62 Start 62: MdrunTestsTwoRanks @@ -217354,7 +217284,7 @@ 62: [----------] Global test environment set-up. 62: [----------] 1 test from CompelTest 62: [ RUN ] CompelTest.SwapCanRun -62: Setting the LD random seed to -805306718 +62: Setting the LD random seed to -541135437 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: Generating 1-4 interactions: fudge = 0.5 @@ -217437,19 +217367,19 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 28.7%. -62: The balanceable part of the MD step is 16%, 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: 1.0%. +62: The balanceable part of the MD step is 19%, 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: 7 % of the run time was spent in domain decomposition, -62: 30 % of the run time was spent in pair search, +62: NOTE: 6 % of the run time was spent in domain decomposition, +62: 34 % 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: 1.439 0.360 399.8 +62: Time: 0.949 0.237 399.7 62: (ns/day) (hour/ns) -62: Performance: 3.601 6.664 +62: Performance: 5.459 4.396 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). 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) @@ -217472,24 +217402,24 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 22 % of the run time was spent in pair search, +62: NOTE: 25 % 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: 0.814 0.204 399.7 +62: Time: 0.655 0.164 399.7 62: (ns/day) (hour/ns) -62: Performance: 6.364 3.771 -62: [ OK ] CompelTest.SwapCanRun (1925 ms) -62: [----------] 1 test from CompelTest (1925 ms total) +62: Performance: 7.913 3.033 +62: [ OK ] CompelTest.SwapCanRun (1918 ms) +62: [----------] 1 test from CompelTest (1918 ms total) 62: 62: [----------] 6 tests from BondedInteractionsTest -62: [ RUN ] BondedInteractionsTest.NormalBondWorks -62: Setting the LD random seed to -2365505 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_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: [ RUN ] BondedInteractionsTest.NormalBondWorks +62: Setting the LD random seed to -9240609 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -217503,6 +217433,8 @@ 62: molecules in the same moleculetype definition by mistake. Run with -v to 62: get information for each atom. 62: +62: +62: This run will generate roughly 0 Mb of data 62: Number of degrees of freedom in T-Coupling group rest is 9.00 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: @@ -217510,8 +217442,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). @@ -217526,24 +217456,24 @@ 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 [ OK ] BondedInteractionsTest.NormalBondWorks (20 ms) -62: Last frame 0 time 0.000 +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: 14 % of the run time was spent in pair search, +62: NOTE: 25 % of the run time was spent in domain decomposition, +62: 20 % 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: 0.005 0.001 388.3 +62: Time: 0.003 0.001 386.8 62: (ns/day) (hour/ns) -62: Performance: 63.205 0.380 +62: Performance: 113.548 0.211 +62: [ OK ] BondedInteractionsTest.NormalBondWorks (17 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 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: Setting the LD random seed to -4207119 +62: Setting the LD random seed to -813695169 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -217580,29 +217510,31 @@ 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 [ OK ] BondedInteractionsTest.TabulatedBondWorks (31 ms) -62: Last frame 0 time 0.000 +62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 77 % of the run time was spent in domain decomposition, -62: 2 % of the run time was spent in pair search, +62: NOTE: 29 % of the run time was spent in domain decomposition, +62: 20 % 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: 0.043 0.011 398.5 +62: Time: 0.003 0.001 388.0 62: (ns/day) (hour/ns) -62: Performance: 7.995 3.002 +62: Performance: 123.597 0.194 +62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) 62: [ RUN ] BondedInteractionsTest.NormalAngleWorks 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: Setting the LD random seed to -540836322 +62: Setting the LD random seed to 1744559855 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_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 @@ -217618,8 +217550,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). @@ -217634,24 +217564,24 @@ 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 [ OK ] BondedInteractionsTest.NormalAngleWorks (25 ms) -62: Last frame 0 time 0.000 +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: 1 % of the run time was spent in pair search, +62: NOTE: 27 % of the run time was spent in domain decomposition, +62: 23 % 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: 0.048 0.012 398.7 +62: Time: 0.003 0.001 386.7 62: (ns/day) (hour/ns) -62: Performance: 7.148 3.357 +62: Performance: 113.601 0.211 +62: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 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 -268469505 +62: Setting the LD random seed to -1658851848 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -217688,24 +217618,24 @@ 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 [ OK ] BondedInteractionsTest.TabulatedAngleWorks (42 ms) -62: Last frame 0 time 0.000 +62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 89 % of the run time was spent in domain decomposition, -62: 3 % of the run time was spent in pair search, +62: NOTE: 26 % of the run time was spent in domain decomposition, +62: 24 % 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: 0.031 0.008 398.3 +62: Time: 0.003 0.001 387.4 62: (ns/day) (hour/ns) -62: Performance: 11.209 2.141 +62: Performance: 111.009 0.216 +62: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 ms) 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 -1149502763 +62: Setting the LD random seed to 1811660221 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -217742,24 +217672,24 @@ 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 [ OK ] BondedInteractionsTest.NormalDihedralWorks (20 ms) +62: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) +62: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 62: Last frame 0 time 0.000 62: -62: NOTE: 50 % of the run time was spent in domain decomposition, -62: 11 % of the run time was spent in pair search, +62: NOTE: 27 % of the run time was spent in domain decomposition, +62: 18 % 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: 0.007 0.002 393.0 +62: Time: 0.003 0.001 389.4 62: (ns/day) (hour/ns) -62: Performance: 47.297 0.507 -62: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks -62: Setting the LD random seed to -13658590 +62: Performance: 110.754 0.217 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 -67109121 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -217796,22 +217726,22 @@ 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 [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (23 ms) -62: Last frame 0 time 0.000 +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: 19 % of the run time was spent in pair search, +62: NOTE: 26 % of the run time was spent in domain decomposition, +62: 20 % 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: 0.004 0.001 391.9 +62: Time: 0.003 0.001 388.0 62: (ns/day) (hour/ns) -62: Performance: 80.854 0.297 -62: [----------] 6 tests from BondedInteractionsTest (168 ms total) +62: Performance: 106.852 0.225 +62: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) +62: [----------] 6 tests from BondedInteractionsTest (62 ms total) 62: 62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 -62: Setting the LD random seed to -222330891 +62: Setting the LD random seed to 2079104382 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -217826,6 +217756,7 @@ 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 @@ -217833,9 +217764,6 @@ 62: 62: Estimate for the relative computational load of the PME mesh part: 0.94 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_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, @@ -217843,6 +217771,8 @@ 62: 62: 62: +62: This run will generate roughly 0 Mb of data +62: 62: There were 2 notes 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). @@ -217859,17 +217789,14 @@ 62: 62: Writing final coordinates. 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: 0.034 0.009 394.1 +62: Time: 0.055 0.014 395.9 62: (ns/day) (hour/ns) -62: Performance: 49.437 0.485 -62: Setting the LD random seed to -1116157441 +62: Performance: 30.887 0.777 +62: Setting the LD random seed to -1107297825 +62: Generating 1-4 interactions: fudge = 0.5 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: @@ -217889,6 +217816,8 @@ 62: 62: Estimate for the relative computational load of the PME mesh part: 0.94 62: +62: This run will generate roughly 0 Mb of data +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, @@ -217896,8 +217825,6 @@ 62: 62: 62: -62: This run will generate roughly 0 Mb of data -62: 62: There were 2 notes 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). @@ -217914,37 +217841,33 @@ 62: 62: Writing final coordinates. 62: -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: 10 % 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: 0.026 0.007 392.7 +62: Time: 0.023 0.006 391.4 62: (ns/day) (hour/ns) -62: Performance: 64.846 0.370 +62: Performance: 74.310 0.323 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: 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: Reading energy frame 0 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 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: 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: 62: -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 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: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 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: Reading energy frame 0 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/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.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: Reading energy frame 0 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 62: -62: -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 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/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.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: Reading energy frame 0 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 (626 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 (451 ms) 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -62: Setting the LD random seed to 1271266687 +62: Setting the LD random seed to 917227647 +62: Generating 1-4 interactions: fudge = 0.5 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: @@ -217964,6 +217887,7 @@ 62: 62: Estimate for the relative computational load of the PME mesh part: 0.94 62: +62: This run will generate roughly 0 Mb of data 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 @@ -217971,7 +217895,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -217993,13 +217916,13 @@ 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.029 0.007 393.4 +62: Time: 0.026 0.007 392.6 62: (ns/day) (hour/ns) -62: Performance: 58.437 0.411 -62: Setting the LD random seed to -787729 +62: Performance: 64.407 0.373 +62: Setting the LD random seed to 1538129912 +62: Generating 1-4 interactions: fudge = 0.5 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: @@ -218011,14 +217934,16 @@ 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 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: 0.94 62: +62: This run will generate roughly 0 Mb of data +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 62: and for highly parallel simulations between 0.25 and 0.33, @@ -218026,8 +217951,6 @@ 62: 62: 62: -62: This run will generate roughly 0 Mb of data -62: 62: There were 2 notes 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). @@ -218045,39 +217968,35 @@ 62: 4 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (103 ms) -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: 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: Reading energy frame 0 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_sim2.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_sim1.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: 49 % 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: 6 % of the run time was spent communicating energies, +62: NOTE: 10 % 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: 0.048 0.012 395.5 +62: Time: 0.023 0.006 389.8 62: (ns/day) (hour/ns) -62: Performance: 35.400 0.678 +62: Performance: 73.679 0.326 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: 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: Reading energy frame 0 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: 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 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: 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 0 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: 62: 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: 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: Reading energy frame 0 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 (732 ms total) +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 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: 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 0 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 (65 ms) +62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (516 ms total) 62: 62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -62: Setting the LD random seed to 835977212 +62: Setting the LD random seed to -187465809 +62: Generating 1-4 interactions: fudge = 0.5 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: @@ -218107,17 +218026,17 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 26 % 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: 0.061 0.015 394.4 +62: Time: 0.012 0.003 383.0 62: (ns/day) (hour/ns) -62: Performance: 27.894 0.860 -62: Setting the LD random seed to 936639471 +62: Performance: 137.696 0.174 +62: Setting the LD random seed to -42035246 +62: Generating 1-4 interactions: fudge = 0.5 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: @@ -218127,10 +218046,10 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). @@ -218148,31 +218067,31 @@ 62: 4 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (74 ms) 62: -62: NOTE: 40 % 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: 0.048 0.012 395.5 +62: Time: 0.012 0.003 382.7 62: (ns/day) (hour/ns) -62: Performance: 35.786 0.671 +62: Performance: 135.008 0.178 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: 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: Reading energy frame 0 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_sim2.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_sim1.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_sim2.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_sim1.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: 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 0.004 Last energy frame read 1 time 0.004 Last energy frame read 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: +62: +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: 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: 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: Reading energy frame 0 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 [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (79 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 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: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (25 ms) +62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (26 ms total) 62: 62: [----------] 8 tests from FreezeWorks/FreezeGroupTest -62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 +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 [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 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 @@ -218192,6 +218111,7 @@ 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_0_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) @@ -218209,7 +218129,6 @@ 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 @@ -218245,25 +218164,29 @@ 62: Writing final coordinates. 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: 0.8%. -62: The balanceable part of the MD step is 65%, 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: 3.8%. +62: The balanceable part of the MD step is 67%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 2.5%. 62: 62: -62: NOTE: 14 % of the run time was spent communicating energies, +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: 10 % 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: 0.042 0.012 359.9 +62: Time: 0.019 0.005 391.4 62: (ns/day) (hour/ns) -62: Performance: 66.545 0.361 +62: Performance: 158.776 0.151 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (90 ms) +62: +62: +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (26 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]: @@ -218335,28 +218258,31 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (106 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: 12.2%. -62: The balanceable part of the MD step is 14%, 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: 4.1%. +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: 2.8%. 62: 62: -62: NOTE: 36 % 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: 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: 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: 0.141 0.040 355.4 +62: Time: 0.019 0.005 386.3 62: (ns/day) (hour/ns) -62: Performance: 19.613 1.224 +62: Performance: 156.814 0.153 62: 62: +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (26 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]: @@ -218403,13 +218329,13 @@ 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: 62: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_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 5 notes 62: @@ -218432,23 +218358,23 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.6%. -62: The balanceable part of the MD step is 29%, 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: 0.5%. +62: The balanceable part of the MD step is 72%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.4%. 62: 62: -62: NOTE: 10 % 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: 0.146 0.037 398.5 +62: Time: 0.022 0.006 390.4 62: (ns/day) (hour/ns) -62: Performance: 21.266 1.129 +62: Performance: 136.799 0.175 62: 62: 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (91 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (26 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 62: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (0 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 @@ -218462,8 +218388,8 @@ 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: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: @@ -218492,17 +218418,17 @@ 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_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: This run will generate roughly 0 Mb of data 62: 62: There were 4 notes 62: 62: There was 1 warning +62: +62: This run will generate roughly 0 Mb of data 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). 62: 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) @@ -218518,19 +218444,19 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (69 ms) -62: 62: -62: -62: NOTE: 12 % of the run time was spent communicating energies, +62: NOTE: 10 % 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: 0.027 0.007 391.5 +62: Time: 0.021 0.005 392.4 62: (ns/day) (hour/ns) -62: Performance: 111.752 0.215 +62: Performance: 142.336 0.169 +62: 62: 62: +62: +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (29 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]: @@ -218572,17 +218498,17 @@ 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_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: This run will generate roughly 0 Mb of data 62: 62: There were 4 notes 62: 62: There was 1 warning +62: +62: This run will generate roughly 0 Mb of data 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). 62: 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) @@ -218599,19 +218525,18 @@ 62: 62: Writing final coordinates. 62: -62: -62: -62: NOTE: 3 % of the run time was spent in domain decomposition, -62: 26 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) +62: NOTE: 10 % 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: 0.080 0.023 348.4 +62: Time: 0.021 0.005 391.7 62: (ns/day) (hour/ns) -62: Performance: 33.781 0.710 +62: Performance: 144.451 0.166 +62: +62: 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (79 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (29 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 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]: @@ -218645,25 +218570,25 @@ 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 0.732 nm, buffer size 0.032 nm -62: -62: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 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_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 62: 62: There was 1 warning +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 +62: +62: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). 62: 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) @@ -218680,18 +218605,18 @@ 62: 62: Writing final coordinates. 62: -62: -62: -62: NOTE: 7 % of the run time was spent communicating energies, +62: NOTE: 10 % 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: 0.043 0.011 395.6 +62: Time: 0.017 0.004 389.3 62: (ns/day) (hour/ns) -62: Performance: 72.338 0.332 +62: Performance: 175.907 0.136 +62: 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (61 ms) +62: +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (30 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]: @@ -218703,16 +218628,15 @@ 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: Generating 1-4 interactions: fudge = 0.5 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: 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) @@ -218725,6 +218649,7 @@ 62: the COMM correction will be too small. 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 0.732 nm, buffer size 0.032 nm @@ -218759,24 +218684,23 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (53 ms) -62: 62: -62: -62: NOTE: 22 % of the run time was spent communicating energies, +62: NOTE: 10 % 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: 0.041 0.010 392.2 +62: Time: 0.018 0.005 390.6 62: (ns/day) (hour/ns) -62: Performance: 75.234 0.319 +62: Performance: 167.574 0.143 +62: 62: 62: -62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (557 ms total) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (30 ms) +62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (198 ms total) 62: 62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest +62: 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 @@ -218787,13 +218711,14 @@ 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: 62: Generating 1-4 interactions: fudge = 0.5 +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 -2013545794 +62: Setting gen_seed to -1085804609 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 @@ -218819,29 +218744,29 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (26 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: 0.1%. -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: 0.1%. +62: Average load imbalance: 0.5%. +62: The balanceable part of the MD step is 70%, 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: 16 % of the run time was spent in domain decomposition, -62: 6 % 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: 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: 0.020 0.005 391.8 +62: Time: 0.014 0.004 380.4 62: (ns/day) (hour/ns) -62: Performance: 309.483 0.078 +62: Performance: 423.942 0.057 +62: 62: +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (12 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 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]: @@ -218860,7 +218785,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -478609853 +62: Setting gen_seed to -444941444 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 @@ -218869,9 +218794,9 @@ 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: This run will generate roughly 0 Mb of data 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -218886,29 +218811,29 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (26 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: 0.2%. -62: The balanceable part of the MD step is 63%, 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: 0.1%. +62: The balanceable part of the MD step is 70%, 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: 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: 15 % 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: 0.018 0.005 390.6 +62: Time: 0.015 0.004 390.4 62: (ns/day) (hour/ns) -62: Performance: 337.175 0.071 +62: Performance: 402.753 0.060 62: +62: +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (12 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 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]: @@ -218916,18 +218841,18 @@ 62: that with the Verlet scheme, nstlist has no effect on the accuracy of 62: your simulation. 62: -62: Generated 3 of the 3 non-bonded parameter combinations 62: 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: Generating 1-4 interactions: fudge = 0.5 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to 1064517503 +62: Setting gen_seed to -714114177 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 @@ -218936,9 +218861,9 @@ 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: This run will generate roughly 0 Mb of data 62: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). 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) @@ -218958,24 +218883,24 @@ 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 66%, 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: 0.4%. +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: 0.3%. 62: 62: -62: NOTE: 14 % of the run time was spent in domain decomposition, -62: 5 % of the run time was spent in pair search, +62: NOTE: 11 % 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: 11 % of the run time was spent communicating energies, +62: NOTE: 10 % 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: 0.021 0.005 392.0 +62: Time: 0.017 0.004 391.2 62: (ns/day) (hour/ns) -62: Performance: 290.673 0.083 +62: Performance: 351.094 0.068 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (28 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (12 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 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]: @@ -218988,23 +218913,23 @@ 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: 62: Generated 3 of the 3 non-bonded parameter combinations -62: Generating 1-4 interactions: fudge = 0.5 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 -438503429 +62: Setting gen_seed to 2046115829 62: 62: Velocities were taken from a Maxwell distribution at 0 K +62: +62: This run will generate roughly 0 Mb of data 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 62: log). @@ -219025,32 +218950,32 @@ 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 67%, load imbalance is computed from this. +62: The balanceable part of the MD step is 73%, 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: 13 % of the run time was spent in domain decomposition, -62: 5 % of the run time was spent in pair search, +62: NOTE: 10 % 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: 14 % of the run time was spent communicating energies, +62: NOTE: 10 % 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: 0.024 0.006 390.8 +62: Time: 0.017 0.004 390.2 62: (ns/day) (hour/ns) -62: Performance: 255.388 0.094 +62: Performance: 367.388 0.065 62: 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (32 ms) -62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (123 ms total) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (12 ms) +62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (51 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 22 tests from 6 test suites ran. (4519 ms total) +62: [==========] 22 tests from 6 test suites ran. (3327 ms total) 62: [ PASSED ] 21 tests. 62: [ SKIPPED ] 1 test, listed below: 62: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 5.30 sec +62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 3.87 sec test 63 Start 63: MdrunSingleRankAlgorithmsTests @@ -219086,7 +219011,7 @@ 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 1937752015 +63: Setting the LD random seed to 834587260 63: 63: Generated 2145 of the 2145 non-bonded parameter combinations 63: @@ -219113,11 +219038,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 196.4 +63: Time: 0.013 0.006 196.8 63: (ns/day) (hour/ns) -63: Performance: 235.143 0.102 -63: [ OK ] OriresTest.OriresCanRun (621 ms) -63: [----------] 1 test from OriresTest (621 ms total) +63: Performance: 298.586 0.080 +63: [ OK ] OriresTest.OriresCanRun (275 ms) +63: [----------] 1 test from OriresTest (275 ms total) 63: 63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -219150,7 +219075,7 @@ 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 -268454053 +63: Setting the LD random seed to -1228931739 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -219169,13 +219094,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.124 0.062 199.5 +63: Time: 0.031 0.016 198.5 63: (ns/day) (hour/ns) -63: Performance: 73.165 0.328 +63: Performance: 290.792 0.083 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 (1003 ms) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (788 ms) 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 63: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 63: The supported numbers are > 1. @@ -219220,7 +219145,7 @@ 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 1022099434 +63: Setting the LD random seed to 666595251 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -219237,18 +219162,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 198.9 +63: Time: 0.015 0.008 197.6 63: (ns/day) (hour/ns) -63: Performance: 254.340 0.094 +63: Performance: 588.274 0.041 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 (352 ms) -63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1357 ms total) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (282 ms) +63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1071 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 4 tests from 2 test suites ran. (2192 ms total) +63: [==========] 4 tests from 2 test suites ran. (1500 ms total) 63: [ PASSED ] 4 tests. -63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 3.17 sec +63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 2.00 sec test 64 Start 64: MdrunNonIntegratorTests @@ -219269,9 +219194,9 @@ 64: 64: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 64: total useful -64: Ewald all geom. 4xM 55.136 55.1359 0.0216 0.0114 -64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (60 ms) -64: [----------] 1 test from NonbondedBenchTest (60 ms total) +64: Ewald all geom. 4xM 21.704 21.7035 0.0548 0.0290 +64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (28 ms) +64: [----------] 1 test from NonbondedBenchTest (28 ms total) 64: 64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -219329,7 +219254,7 @@ 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 (1281 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (594 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]: @@ -219388,7 +219313,7 @@ 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 (1122 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (556 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]: @@ -219446,7 +219371,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (286 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (134 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -219511,7 +219436,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (258 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (134 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]: @@ -219583,7 +219508,7 @@ 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 (89 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (22 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]: @@ -219662,8 +219587,8 @@ 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 (52 ms) -64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (3094 ms total) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (23 ms) +64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1465 ms total) 64: 64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -219709,7 +219634,7 @@ 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 (28 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (8 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]: @@ -219756,7 +219681,7 @@ 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 (16 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (8 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]: @@ -219811,7 +219736,7 @@ 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 (39 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (9 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -219867,7 +219792,7 @@ 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 (294 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (135 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]: @@ -219926,7 +219851,7 @@ 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 (318 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (133 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]: @@ -220001,8 +219926,8 @@ 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 (325 ms) -64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1022 ms total) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (133 ms) +64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (428 ms total) 64: 64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -220057,7 +219982,7 @@ 64: Core t (s) Wall t (s) (%) 64: Time: 0.004 0.002 192.2 64: (ns/day) (hour/ns) -64: Performance: 784.489 0.031 +64: Performance: 757.295 0.032 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220075,18 +220000,18 @@ 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: 21 % 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 0.001 193.1 +64: Time: 0.002 0.001 195.0 64: (ns/day) (hour/ns) -64: Performance: 2441.773 0.010 +64: Performance: 1711.276 0.014 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (45 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (14 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]: @@ -220137,9 +220062,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 196.9 +64: Time: 0.005 0.002 197.1 64: (ns/day) (hour/ns) -64: Performance: 672.701 0.036 +64: Performance: 631.144 0.038 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220156,18 +220081,18 @@ 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: 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: 0.001 0.001 192.9 +64: Time: 0.001 0.001 194.1 64: (ns/day) (hour/ns) -64: Performance: 2204.937 0.011 +64: Performance: 2133.170 0.011 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (62 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (14 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -220214,9 +220139,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.033 0.016 198.7 +64: Time: 0.003 0.002 192.3 64: (ns/day) (hour/ns) -64: Performance: 89.551 0.268 +64: Performance: 831.614 0.029 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220234,18 +220159,18 @@ 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: 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: 0.001 0.001 193.0 +64: Time: 0.001 0.001 194.2 64: (ns/day) (hour/ns) -64: Performance: 1942.180 0.012 +64: Performance: 1956.365 0.012 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (68 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (14 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]: @@ -220292,9 +220217,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.038 0.019 199.3 +64: Time: 0.003 0.002 193.2 64: (ns/day) (hour/ns) -64: Performance: 76.751 0.313 +64: Performance: 885.397 0.027 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220312,18 +220237,18 @@ 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: 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: 0.002 0.001 194.8 64: (ns/day) (hour/ns) -64: Performance: 2086.922 0.012 +64: Performance: 1902.592 0.013 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (90 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (13 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -220383,9 +220308,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.068 0.034 199.4 +64: Time: 0.004 0.002 192.4 64: (ns/day) (hour/ns) -64: Performance: 42.863 0.560 +64: Performance: 686.188 0.035 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220402,18 +220327,18 @@ 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: 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: 0.040 0.020 199.6 +64: Time: 0.002 0.001 194.1 64: (ns/day) (hour/ns) -64: Performance: 73.269 0.328 +64: Performance: 1751.164 0.014 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (1063 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (541 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]: @@ -220473,9 +220398,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.006 197.9 +64: Time: 0.005 0.003 195.8 64: (ns/day) (hour/ns) -64: Performance: 264.471 0.091 +64: Performance: 545.572 0.044 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220492,18 +220417,18 @@ 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: 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: 0.003 0.001 197.1 +64: Time: 0.002 0.001 194.1 64: (ns/day) (hour/ns) -64: Performance: 1002.048 0.024 +64: Performance: 1746.695 0.014 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (1219 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (534 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -220559,9 +220484,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.005 0.003 194.9 +64: Time: 0.004 0.002 192.9 64: (ns/day) (hour/ns) -64: Performance: 530.491 0.045 +64: Performance: 752.117 0.032 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220579,18 +220504,18 @@ 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: 24 % 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: 0.001 0.001 192.1 +64: Time: 0.002 0.001 194.2 64: (ns/day) (hour/ns) -64: Performance: 1975.816 0.012 +64: Performance: 1669.085 0.014 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (977 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (422 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]: @@ -220646,9 +220571,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.006 0.003 195.0 +64: Time: 0.004 0.002 192.7 64: (ns/day) (hour/ns) -64: Performance: 515.919 0.047 +64: Performance: 688.411 0.035 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220666,18 +220591,18 @@ 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: 21 % 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 0.001 194.1 +64: Time: 0.001 0.001 194.6 64: (ns/day) (hour/ns) -64: Performance: 1987.288 0.012 +64: Performance: 1936.685 0.012 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (769 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (412 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]: @@ -220759,9 +220684,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 197.7 +64: Time: 0.008 0.004 194.7 64: (ns/day) (hour/ns) -64: Performance: 166.516 0.144 +64: Performance: 370.161 0.065 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220778,18 +220703,18 @@ 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: 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: 0.003 0.001 194.5 +64: Time: 0.002 0.001 195.0 64: (ns/day) (hour/ns) -64: Performance: 1138.111 0.021 +64: Performance: 1146.797 0.021 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (47 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (30 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]: @@ -220871,9 +220796,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 196.0 +64: Time: 0.008 0.004 195.5 64: (ns/day) (hour/ns) -64: Performance: 295.246 0.081 +64: Performance: 342.769 0.070 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220890,18 +220815,18 @@ 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: 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: 0.002 0.001 194.3 +64: Time: 0.004 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 1272.324 0.019 +64: Performance: 782.397 0.031 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (67 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (32 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]: @@ -220979,9 +220904,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.026 0.013 198.4 +64: Time: 0.008 0.004 195.2 64: (ns/day) (hour/ns) -64: Performance: 112.050 0.214 +64: Performance: 372.286 0.064 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -220999,15 +220924,18 @@ 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: 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 0.022 199.5 +64: Time: 0.002 0.001 194.4 64: (ns/day) (hour/ns) -64: Performance: 68.101 0.352 +64: Performance: 1223.797 0.020 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (87 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (52 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]: @@ -221085,9 +221013,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.020 0.010 198.2 +64: Time: 0.009 0.005 194.0 64: (ns/day) (hour/ns) -64: Performance: 147.510 0.163 +64: Performance: 301.842 0.080 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221105,19 +221033,19 @@ 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: 21 % 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: 0.002 0.001 194.3 +64: Time: 0.003 0.001 195.5 64: (ns/day) (hour/ns) -64: Performance: 1312.161 0.018 +64: Performance: 1028.136 0.023 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (73 ms) -64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (4574 ms total) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (46 ms) +64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2130 ms total) 64: 64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -221185,9 +221113,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.028 0.014 198.1 +64: Time: 0.007 0.003 193.7 64: (ns/day) (hour/ns) -64: Performance: 104.141 0.230 +64: Performance: 426.398 0.056 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221204,18 +221132,18 @@ 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: 76 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.006 197.9 +64: Time: 0.005 0.002 193.0 64: (ns/day) (hour/ns) -64: Performance: 259.985 0.092 +64: Performance: 605.107 0.040 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (48 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (33 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]: @@ -221281,9 +221209,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.006 195.9 +64: Time: 0.007 0.004 180.0 64: (ns/day) (hour/ns) -64: Performance: 254.265 0.094 +64: Performance: 365.310 0.066 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221300,18 +221228,18 @@ 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: 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: 0.004 0.002 189.6 +64: Time: 0.003 0.001 194.6 64: (ns/day) (hour/ns) -64: Performance: 787.296 0.030 +64: Performance: 1001.885 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (51 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (32 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]: @@ -221377,9 +221305,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 196.9 +64: Time: 0.007 0.004 194.0 64: (ns/day) (hour/ns) -64: Performance: 169.284 0.142 +64: Performance: 395.544 0.061 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221396,18 +221324,18 @@ 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: 11 % 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: 0.004 0.002 195.6 +64: Time: 0.003 0.002 194.5 64: (ns/day) (hour/ns) -64: Performance: 718.353 0.033 +64: Performance: 946.182 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (31 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]: @@ -221473,9 +221401,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 196.7 +64: Time: 0.008 0.004 192.5 64: (ns/day) (hour/ns) -64: Performance: 170.441 0.141 +64: Performance: 347.840 0.069 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221492,15 +221420,18 @@ 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: 0.013 0.007 197.7 +64: Time: 0.003 0.002 194.6 64: (ns/day) (hour/ns) -64: Performance: 224.038 0.107 +64: Performance: 940.405 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (40 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (32 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]: @@ -221566,9 +221497,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 195.7 +64: Time: 0.008 0.004 189.7 64: (ns/day) (hour/ns) -64: Performance: 200.410 0.120 +64: Performance: 368.567 0.065 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221585,18 +221516,18 @@ 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: 0.003 0.001 193.6 +64: Time: 0.003 0.001 193.2 64: (ns/day) (hour/ns) -64: Performance: 1009.768 0.024 +64: Performance: 983.492 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (38 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (31 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]: @@ -221662,9 +221593,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 194.0 +64: Time: 0.010 0.005 195.2 64: (ns/day) (hour/ns) -64: Performance: 380.190 0.063 +64: Performance: 281.769 0.085 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221681,18 +221612,18 @@ 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: 0.003 0.001 193.7 +64: Time: 0.003 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 1086.141 0.022 +64: Performance: 850.206 0.028 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (27 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (33 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]: @@ -221758,9 +221689,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.022 0.011 197.2 +64: Time: 0.007 0.004 190.9 64: (ns/day) (hour/ns) -64: Performance: 131.404 0.183 +64: Performance: 393.774 0.061 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221777,18 +221708,18 @@ 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: 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: 0.003 0.001 192.6 +64: Time: 0.003 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 1037.661 0.023 +64: Performance: 887.950 0.027 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (31 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]: @@ -221854,9 +221785,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.038 0.019 198.0 +64: Time: 0.009 0.005 193.8 64: (ns/day) (hour/ns) -64: Performance: 76.096 0.315 +64: Performance: 324.772 0.074 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221873,18 +221804,18 @@ 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: 16 % 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: 0.003 0.002 194.0 +64: Time: 0.003 0.002 194.6 64: (ns/day) (hour/ns) -64: Performance: 966.974 0.025 +64: Performance: 899.357 0.027 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (44 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (32 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]: @@ -221949,13 +221880,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 69 % 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: 0.027 0.014 198.0 +64: Time: 0.009 0.005 194.5 64: (ns/day) (hour/ns) -64: Performance: 108.457 0.221 +64: Performance: 309.453 0.078 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -221972,18 +221900,18 @@ 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: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 193.9 +64: Time: 0.003 0.002 195.5 64: (ns/day) (hour/ns) -64: Performance: 1084.803 0.022 +64: Performance: 823.389 0.029 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (41 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (33 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -222049,9 +221977,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 192.8 +64: Time: 0.007 0.004 192.9 64: (ns/day) (hour/ns) -64: Performance: 381.721 0.063 +64: Performance: 398.951 0.060 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222072,9 +222000,9 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 192.4 +64: Time: 0.003 0.001 194.5 64: (ns/day) (hour/ns) -64: Performance: 898.701 0.027 +64: Performance: 1002.048 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -222145,9 +222073,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.007 0.004 194.6 +64: Time: 0.007 0.004 193.7 64: (ns/day) (hour/ns) -64: Performance: 409.968 0.059 +64: Performance: 398.744 0.060 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222164,18 +222092,18 @@ 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: 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: 0.003 0.001 193.9 +64: Time: 0.003 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 1079.480 0.022 +64: Performance: 1043.991 0.023 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (31 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]: @@ -222241,9 +222169,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.1 +64: Time: 0.011 0.005 197.7 64: (ns/day) (hour/ns) -64: Performance: 299.873 0.080 +64: Performance: 276.483 0.087 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222260,18 +222188,18 @@ 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: 16 % 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: 0.003 0.001 193.9 +64: Time: 0.003 0.002 192.2 64: (ns/day) (hour/ns) -64: Performance: 1022.505 0.023 +64: Performance: 930.463 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (35 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (33 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]: @@ -222337,9 +222265,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.016 0.008 198.5 +64: Time: 0.011 0.006 195.9 64: (ns/day) (hour/ns) -64: Performance: 181.055 0.133 +64: Performance: 265.063 0.091 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222356,18 +222284,18 @@ 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: 16 % 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: 0.003 0.001 193.5 +64: Time: 0.004 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 1014.256 0.024 +64: Performance: 793.891 0.030 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (44 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (33 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -222433,9 +222361,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 197.8 +64: Time: 0.011 0.005 196.8 64: (ns/day) (hour/ns) -64: Performance: 329.303 0.073 +64: Performance: 267.480 0.090 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222452,18 +222380,18 @@ 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: 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: 0.003 0.001 193.1 +64: Time: 0.003 0.002 193.5 64: (ns/day) (hour/ns) -64: Performance: 1101.680 0.022 +64: Performance: 929.060 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (34 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -222529,9 +222457,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.012 199.0 +64: Time: 0.012 0.006 196.6 64: (ns/day) (hour/ns) -64: Performance: 118.926 0.202 +64: Performance: 240.217 0.100 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222548,18 +222476,18 @@ 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: 16 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 193.3 +64: Time: 0.004 0.002 193.4 64: (ns/day) (hour/ns) -64: Performance: 950.562 0.025 +64: Performance: 740.901 0.032 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (47 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (34 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -222627,7 +222555,7 @@ 64: Core t (s) Wall t (s) (%) 64: Time: 0.010 0.005 197.5 64: (ns/day) (hour/ns) -64: Performance: 296.040 0.081 +64: Performance: 286.579 0.084 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222644,18 +222572,18 @@ 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: 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: 0.003 0.001 193.7 +64: Time: 0.003 0.001 194.5 64: (ns/day) (hour/ns) -64: Performance: 998.637 0.024 +64: Performance: 990.449 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (36 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (32 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]: @@ -222721,9 +222649,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.006 197.4 +64: Time: 0.010 0.005 197.6 64: (ns/day) (hour/ns) -64: Performance: 264.687 0.091 +64: Performance: 293.599 0.082 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222740,18 +222668,18 @@ 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: 88 % 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: 0.024 0.012 198.8 +64: Time: 0.003 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 121.619 0.197 +64: Performance: 991.405 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (52 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (32 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -222817,9 +222745,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.020 0.010 198.8 +64: Time: 0.011 0.005 196.7 64: (ns/day) (hour/ns) -64: Performance: 146.863 0.163 +64: Performance: 270.012 0.089 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222836,18 +222764,18 @@ 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: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.001 192.9 +64: Time: 0.003 0.002 194.9 64: (ns/day) (hour/ns) -64: Performance: 998.475 0.024 +64: Performance: 856.233 0.028 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (39 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (33 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -222913,9 +222841,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.5 +64: Time: 0.010 0.005 195.6 64: (ns/day) (hour/ns) -64: Performance: 300.356 0.080 +64: Performance: 273.962 0.088 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -222932,18 +222860,18 @@ 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: 16 % 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: 0.003 0.001 194.1 +64: Time: 0.003 0.002 194.4 64: (ns/day) (hour/ns) -64: Performance: 1072.340 0.022 +64: Performance: 919.492 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (40 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (33 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]: @@ -223009,9 +222937,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.011 0.006 197.8 +64: Time: 0.012 0.006 197.1 64: (ns/day) (hour/ns) -64: Performance: 253.147 0.095 +64: Performance: 239.488 0.100 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223028,18 +222956,18 @@ 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: 0.003 0.001 193.7 +64: Time: 0.003 0.001 193.8 64: (ns/day) (hour/ns) -64: Performance: 1058.339 0.023 +64: Performance: 1001.560 0.024 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (35 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (33 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]: @@ -223105,9 +223033,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.018 0.009 198.6 +64: Time: 0.010 0.005 197.4 64: (ns/day) (hour/ns) -64: Performance: 161.255 0.149 +64: Performance: 296.910 0.081 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223124,18 +223052,18 @@ 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: 0.003 0.001 194.0 +64: Time: 0.003 0.002 193.9 64: (ns/day) (hour/ns) -64: Performance: 1027.451 0.023 +64: Performance: 910.253 0.026 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (38 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (32 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]: @@ -223201,9 +223129,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.5 +64: Time: 0.011 0.005 197.7 64: (ns/day) (hour/ns) -64: Performance: 298.132 0.081 +64: Performance: 274.732 0.087 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223220,18 +223148,18 @@ 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: 16 % 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: 0.003 0.001 193.2 +64: Time: 0.003 0.002 194.1 64: (ns/day) (hour/ns) -64: Performance: 1047.898 0.023 +64: Performance: 959.744 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (41 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (33 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]: @@ -223293,9 +223221,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 195.4 +64: Time: 0.009 0.004 192.5 64: (ns/day) (hour/ns) -64: Performance: 320.414 0.075 +64: Performance: 330.451 0.073 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223313,18 +223241,18 @@ 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: 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: 0.003 0.002 192.8 +64: Time: 0.003 0.002 195.1 64: (ns/day) (hour/ns) -64: Performance: 895.565 0.027 +64: Performance: 832.288 0.029 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (70 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (52 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -223385,13 +223313,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 81 % 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: 0.049 0.025 199.1 +64: Time: 0.009 0.005 192.5 64: (ns/day) (hour/ns) -64: Performance: 59.203 0.405 +64: Performance: 319.500 0.075 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223409,18 +223334,18 @@ 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: 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: 0.005 0.003 196.1 +64: Time: 0.004 0.002 194.9 64: (ns/day) (hour/ns) -64: Performance: 540.213 0.044 +64: Performance: 763.773 0.031 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (73 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (49 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]: @@ -223482,9 +223407,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.021 0.011 197.9 +64: Time: 0.010 0.005 195.1 64: (ns/day) (hour/ns) -64: Performance: 139.361 0.172 +64: Performance: 294.202 0.082 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223506,14 +223431,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.0 +64: Time: 0.004 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 943.718 0.025 +64: Performance: 744.213 0.032 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (63 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (50 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]: @@ -223575,9 +223500,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.005 195.2 +64: Time: 0.009 0.005 193.8 64: (ns/day) (hour/ns) -64: Performance: 323.442 0.074 +64: Performance: 315.604 0.076 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223595,18 +223520,18 @@ 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: 84 % 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: 0.020 0.010 198.6 +64: Time: 0.003 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 146.726 0.164 +64: Performance: 856.947 0.028 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (67 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (50 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]: @@ -223668,9 +223593,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 194.6 +64: Time: 0.009 0.004 195.0 64: (ns/day) (hour/ns) -64: Performance: 351.833 0.068 +64: Performance: 330.274 0.073 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223688,15 +223613,18 @@ 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: 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: 0.003 0.005 52.6 +64: Time: 0.004 0.002 194.2 64: (ns/day) (hour/ns) -64: Performance: 269.363 0.089 +64: Performance: 755.067 0.032 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (74 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (50 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]: @@ -223758,9 +223686,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.055 0.027 199.2 +64: Time: 0.009 0.005 195.5 64: (ns/day) (hour/ns) -64: Performance: 53.602 0.448 +64: Performance: 312.625 0.077 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223778,18 +223706,18 @@ 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: 68 % 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: 0.008 0.004 197.1 +64: Time: 0.004 0.002 195.3 64: (ns/day) (hour/ns) -64: Performance: 376.680 0.064 +64: Performance: 767.580 0.031 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (82 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (49 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]: @@ -223851,9 +223779,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.020 0.010 197.8 +64: Time: 0.009 0.004 191.9 64: (ns/day) (hour/ns) -64: Performance: 146.912 0.163 +64: Performance: 331.339 0.072 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223871,18 +223799,18 @@ 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: 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: 0.003 0.001 193.6 +64: Time: 0.003 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 981.768 0.024 +64: Performance: 838.861 0.029 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (101 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (48 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -223944,9 +223872,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.056 0.028 199.2 +64: Time: 0.008 0.004 191.6 64: (ns/day) (hour/ns) -64: Performance: 52.651 0.456 +64: Performance: 333.113 0.072 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -223964,18 +223892,18 @@ 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: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 193.2 +64: Time: 0.004 0.002 194.4 64: (ns/day) (hour/ns) -64: Performance: 916.755 0.026 +64: Performance: 703.023 0.034 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (68 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (49 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]: @@ -224037,9 +223965,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.015 0.008 196.7 +64: Time: 0.008 0.004 194.9 64: (ns/day) (hour/ns) -64: Performance: 195.637 0.123 +64: Performance: 348.687 0.069 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -224057,18 +223985,18 @@ 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: 16 % 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: 0.003 0.001 193.9 +64: Time: 0.003 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 1016.432 0.024 +64: Performance: 884.253 0.027 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (55 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (48 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]: @@ -224130,9 +224058,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 197.3 +64: Time: 0.010 0.005 196.0 64: (ns/day) (hour/ns) -64: Performance: 206.517 0.116 +64: Performance: 302.687 0.079 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -224150,15 +224078,18 @@ 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: 0.028 0.014 199.0 +64: Time: 0.003 0.002 194.5 64: (ns/day) (hour/ns) -64: Performance: 104.656 0.229 +64: Performance: 960.791 0.025 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (84 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (49 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]: @@ -224220,9 +224151,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 195.3 +64: Time: 0.010 0.005 195.7 64: (ns/day) (hour/ns) -64: Performance: 345.325 0.069 +64: Performance: 290.334 0.083 64: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 64: log). 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) @@ -224240,24 +224171,24 @@ 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: 34 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 195.7 +64: Time: 0.004 0.002 193.4 64: (ns/day) (hour/ns) -64: Performance: 879.959 0.027 +64: Performance: 757.016 0.032 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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 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 (72 ms) -64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1697 ms total) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (48 ms) +64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1274 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 58 tests from 5 test suites ran. (10781 ms total) +64: [==========] 58 tests from 5 test suites ran. (5650 ms total) 64: [ PASSED ] 58 tests. -64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 11.64 sec +64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 6.19 sec test 65 Start 65: MdrunTpiTests @@ -224297,7 +224228,7 @@ 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 (700 ms) +65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (483 ms) 65: [ RUN ] Simple/TpiTest.ReproducesOutput/1 65: Ignoring obsolete mdp entry 'ns_type' 65: Generating 1-4 interactions: fudge = 0.5 @@ -224328,13 +224259,13 @@ 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 (557 ms) -65: [----------] 2 tests from Simple/TpiTest (1258 ms total) +65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (474 ms) +65: [----------] 2 tests from Simple/TpiTest (958 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 1 test suite ran. (1379 ms total) +65: [==========] 2 tests from 1 test suite ran. (1039 ms total) 65: [ PASSED ] 2 tests. -65/81 Test #65: MdrunTpiTests .................................. Passed 2.28 sec +65/81 Test #65: MdrunTpiTests .................................. Passed 1.60 sec test 66 Start 66: MdrunMpiTests @@ -224350,14 +224281,16 @@ 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 -1610629123 +66: Setting the LD random seed to -33923586 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: This run will generate roughly 0 Mb of data 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]: @@ -224382,23 +224315,34 @@ 66: 66: Using 2 OpenMP threads per MPI process 66: -66: -66: This run will generate roughly 0 Mb of data 66: starting mdrun 'spc2' 66: 0 steps, 0.0 ps. 66: 66: NOTE: 29 % of the run time was spent in domain decomposition, -66: 17 % of the run time was spent in pair search, +66: 16 % 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: 0.003 0.001 351.7 +66: Time: 0.003 0.001 346.4 66: (ns/day) (hour/ns) -66: Performance: 109.599 0.219 -66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (37 ms) -66: [----------] 1 test from DomainDecompositionSpecialCasesTest (38 ms total) +66: Performance: 109.931 0.218 +66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (10 ms) +66: [----------] 1 test from DomainDecompositionSpecialCasesTest (10 ms total) 66: 66: [----------] 4 tests from MimicTest +66: [ RUN ] MimicTest.OneQuantumMol +66: Setting the LD random seed to 1974956903 +66: +66: Generated 10 of the 10 non-bonded parameter combinations +66: +66: Generated 10 of the 10 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: 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 @@ -224419,19 +224363,11 @@ 66: 66: 66: There were 3 notes +66: [ OK ] MimicTest.OneQuantumMol (8 ms) +66: [ RUN ] MimicTest.AllQuantumMol 66: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 66: log). 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: [ RUN ] MimicTest.OneQuantumMol -66: Setting the LD random seed to -50206 -66: -66: Generated 10 of the 10 non-bonded parameter combinations -66: -66: Generated 10 of the 10 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: Can not increase nstlist because an NVE ensemble is used 66: Using 2 MPI processes 66: @@ -224444,18 +224380,19 @@ 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: 26 % of the run time was spent in domain decomposition, -66: 17 % of the run time was spent in pair search, +66: NOTE: 34 % of the run time was spent in domain decomposition, +66: 16 % 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: 0.003 0.001 388.1 +66: Time: 0.003 0.001 388.0 66: (ns/day) (hour/ns) -66: Performance: 105.361 0.228 +66: Performance: 102.009 0.235 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 (11 ms) -66: [ RUN ] MimicTest.AllQuantumMol -66: +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 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. @@ -224479,13 +224416,7 @@ 66: log). 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.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: -66: Non-default thread affinity set, disabling internal thread affinity -66: -66: Using 2 OpenMP threads per MPI process -66: -66: Setting the LD random seed to -272843601 +66: Setting the LD random seed to 1610604527 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -224494,28 +224425,34 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data +66: Using 2 MPI processes +66: +66: Non-default thread affinity set, disabling internal thread affinity +66: +66: Using 2 OpenMP threads per MPI process +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: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. -66: Reading frame 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (15 ms) +66: Reading frame 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (9 ms) 66: [ RUN ] MimicTest.TwoQuantumMol 66: Last frame 0 time 0.000 66: -66: NOTE: 29 % of the run time was spent in domain decomposition, -66: 19 % of the run time was spent in pair search, +66: NOTE: 31 % 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: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.001 388.9 +66: Time: 0.003 0.001 388.7 66: (ns/day) (hour/ns) -66: Performance: 106.334 0.226 +66: Performance: 96.405 0.249 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 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 -1324486673 +66: Setting the LD random seed to -1456538665 66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 10 of the 10 non-bonded parameter combinations @@ -224536,6 +224473,8 @@ 66: 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 notes 66: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 66: log). @@ -224547,37 +224486,45 @@ 66: 66: Using 2 OpenMP threads per MPI process 66: -66: -66: This run will generate roughly 0 Mb of data 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: 66: NOTE: 29 % of the run time was spent in domain decomposition, -66: 19 % of the run time was spent in pair search, +66: 17 % 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 0.001 389.2 +66: Time: 0.003 0.001 386.9 66: (ns/day) (hour/ns) -66: Performance: 105.101 0.228 +66: Performance: 123.787 0.194 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 (10 ms) +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (9 ms) 66: [ RUN ] MimicTest.BondCuts -66: Setting the LD random seed to -54660161 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 -557908265 +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: +66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K +66: +66: Calculated rlist for 1x1 atom pair-list as 1.034 nm, buffer size 0.034 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 1.025 nm, buffer size 0.025 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: 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]: @@ -224585,8 +224532,6 @@ 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: 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. @@ -224604,30 +224549,22 @@ 66: 66: Using 2 OpenMP threads per MPI process 66: -66: -66: Calculated rlist for 1x1 atom pair-list as 1.034 nm, buffer size 0.034 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 1.025 nm, buffer size 0.025 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data 66: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/ala.gro' 66: 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: 24 % of the run time was spent in domain decomposition, -66: 17 % of the run time was spent in pair search, +66: NOTE: 27 % of the run time was spent in domain decomposition, +66: 16 % 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: 0.004 0.001 390.5 +66: Time: 0.004 0.001 389.8 66: (ns/day) (hour/ns) -66: Performance: 87.713 0.274 +66: Performance: 85.986 0.279 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 (21 ms) -66: [----------] 4 tests from MimicTest (63 ms total) +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (22 ms) +66: [----------] 4 tests from MimicTest (50 ms total) 66: 66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -224648,6 +224585,8 @@ 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]: @@ -224657,8 +224596,6 @@ 66: 66: 66: There were 3 notes -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 66: log). 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) @@ -224672,8 +224609,6 @@ 66: Steepest Descents: 66: Tolerance (Fmax) = 1.00000e+01 66: Number of steps = 4 -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (614 ms) -66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 66: 66: Energy minimization reached the maximum number of steps before the forces 66: reached the requested precision Fmax < 10. @@ -224685,7 +224620,9 @@ 66: Maximum force = 1.8629756e+02 on atom 13 66: Norm of force = 8.7722025e+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 +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 (489 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]: 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 @@ -224710,9 +224647,9 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 notes +66: +66: This run will generate roughly 0 Mb of data 66: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 66: log). 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) @@ -224740,7 +224677,7 @@ 66: Maximum force = 4.2727667e+02 on atom 13 66: Norm of force = 1.8453053e+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 (423 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/1 (429 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -224785,8 +224722,6 @@ 66: Steepest Descents: 66: Tolerance (Fmax) = 1.00000e+01 66: Number of steps = 4 -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (167 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. @@ -224798,7 +224733,9 @@ 66: Maximum force = 9.9988633e+03 on atom 9 66: Norm of force = 4.6166993e+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 +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 (140 ms) +66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 +66: 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 @@ -224853,14 +224790,14 @@ 66: reached the requested precision Fmax < 10. 66: 66: writing lowest energy coordinates. -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (173 ms) 66: 66: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 66: Potential Energy = 1.5174426e+02 66: Maximum force = 7.4208862e+03 on atom 9 66: Norm of force = 3.5692992e+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 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 +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 (129 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]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -224872,8 +224809,8 @@ 66: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 66: setting nstcomm equal to nstcalcenergy for less overhead 66: -66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -224902,9 +224839,9 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 4 notes +66: +66: This run will generate roughly 0 Mb of data 66: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 66: log). 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -224929,7 +224866,7 @@ 66: Maximum force = 4.5699695e+02 on atom 17 66: Norm of force = 1.8326839e+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 (24 ms) +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 (23 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -224942,8 +224879,8 @@ 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: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -225000,17 +224937,17 @@ 66: reached the requested precision Fmax < 10. 66: 66: writing lowest energy coordinates. -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (28 ms) -66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1443 ms total) -66: -66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 66: 66: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 66: Potential Energy = -1.6941113e+02 66: Maximum force = 2.1830547e+02 on atom 17 66: Norm of force = 7.9205267e+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 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 +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 (27 ms) +66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1242 ms total) +66: +66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest +66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -225022,17 +224959,17 @@ 66: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 66: setting nstcomm equal to nstcalcenergy for less overhead 66: +66: Generated 1 of the 1 non-bonded parameter combinations +66: +66: Excluding 1 bonded neighbours molecule type 'Argon' 66: Number of degrees of freedom in T-Coupling group System is 33.00 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 2 notes 66: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 66: log). 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: Generated 1 of the 1 non-bonded parameter combinations -66: -66: Excluding 1 bonded neighbours molecule type 'Argon' -66: -66: This run will generate roughly 0 Mb of data 66: Using 2 MPI processes 66: 66: Non-default thread affinity set, disabling internal thread affinity @@ -225043,8 +224980,6 @@ 66: Steepest Descents: 66: Tolerance (Fmax) = 1.00000e+01 66: Number of steps = 4 -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (8 ms) -66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 66: 66: writing lowest energy coordinates. 66: @@ -225053,7 +224988,9 @@ 66: Maximum force = 4.0132279e+00 on atom 3 66: Norm of force = 1.6383933e+00 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (17 ms) +66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 +66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_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 @@ -225065,6 +225002,10 @@ 66: setting nstcomm equal to nstcalcenergy for less overhead 66: 66: Generated 1 of the 1 non-bonded parameter combinations +66: +66: Excluding 1 bonded neighbours molecule type 'Argon' +66: +66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group System is 33.00 66: 66: There were 2 notes @@ -225081,10 +225022,6 @@ 66: Polak-Ribiere Conjugate Gradients: 66: Tolerance (Fmax) = 1.00000e+01 66: Number of steps = 4 -66: -66: Excluding 1 bonded neighbours molecule type 'Argon' -66: -66: This run will generate roughly 0 Mb of data 66: F-max = 4.01323e+00 on atom 3 66: F-Norm = 1.63839e+00 66: @@ -225095,10 +225032,10 @@ 66: Potential Energy = -9.9064195e-01 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 (15 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (8 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 -66: +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 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 66: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -225118,12 +225055,12 @@ 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: Number of degrees of freedom in T-Coupling group System is 33.00 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 2 notes 66: 66: There was 1 warning -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) +66: +66: This run will generate roughly 0 Mb of data +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -225177,7 +225114,7 @@ 66: Maximum force = 9.9704248e+03 on atom 9 66: Norm of force = 4.6227568e+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 (175 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 ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (126 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -225234,7 +225171,7 @@ 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 (202 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 ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (126 ms) 66: [ 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]: @@ -225270,13 +225207,13 @@ 66: There were 3 notes 66: 66: There was 1 warning -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (160 ms) -66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (575 ms total) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (118 ms) +66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (402 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 17 tests from 4 test suites ran. (2627 ms total) +66: [==========] 17 tests from 4 test suites ran. (2068 ms total) 66: [ PASSED ] 17 tests. -66/81 Test #66: MdrunMpiTests .................................. Passed 3.33 sec +66/81 Test #66: MdrunMpiTests .................................. Passed 2.59 sec test 67 Start 67: MdrunMultiSimTests @@ -225288,33 +225225,55 @@ 67: [----------] 4 tests from InNvt/MultiSimTest 67: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 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: 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: -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: 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_0/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_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 2071521019 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_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: 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_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: Setting the LD random seed to -43286831 +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: Setting the LD random seed to -445288463 67: -67: Setting gen_seed to -209308833 +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 2080374746 +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: @@ -225324,95 +225283,53 @@ 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_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: -67: -67: There were 2 notes -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_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 -853587713 +67: Setting the LD random seed to -1644171593 +67: Setting the LD random seed to -415254539 67: 67: Generated 3 of the 3 non-bonded parameter combinations -67: Setting the LD random seed to -1086624874 -67: Generating 1-4 interactions: fudge = 0.5 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -27263074 +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 -1201668097 -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: Setting gen_seed to -69207041 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: Number of degrees of freedom in T-Coupling group System is 9.00 67: 67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Setting the LD random seed to -338821475 -67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 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 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 -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: This run will generate roughly 0 Mb of data 67: +67: Setting gen_seed to -1415628713 67: +67: Velocities were taken from a Maxwell distribution at 288 K 67: -67: This run will generate roughly 0 Mb of data +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: -67: There were 2 notes 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: 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]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. -67: -67: -67: 67: This run will generate roughly 0 Mb of data 67: -67: There were 2 notes -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 1877991355 +67: Setting gen_seed to -539496306 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: @@ -225422,51 +225339,51 @@ 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_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +67: This run will generate roughly 0 Mb of data +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group 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]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 2 notes -67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -67: log). -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: 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: 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: This is simulation 2 out of 4 running as a composite GROMACS +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: 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: 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: 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: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: Using 1 MPI process -67: Using 1 OpenMP thread +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: Using 1 OpenMP thread 67: -67: Using 1 OpenMP thread 67: +67: There were 2 notes +67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +67: log). +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: 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: @@ -225474,11 +225391,25 @@ 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: Number of degrees of freedom in T-Coupling group System is 9.00 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 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: +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_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: +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 @@ -225487,16 +225418,22 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'spc2' 67: 2 steps, 0.0 ps. +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: 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: +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: 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: @@ -225505,47 +225442,20 @@ 67: Writing final coordinates. 67: 67: Writing final coordinates. -67: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (347 ms) +67: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (16 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_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: 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 -1082139684 -67: Setting the LD random seed to -671137958 -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 -548669833 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: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to -815858783 +67: Setting gen_seed to -16846862 67: 67: Velocities were taken from a Maxwell distribution at 278 K 67: -67: Setting gen_seed to -1073760258 -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: 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 @@ -225555,20 +225465,26 @@ 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: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Setting the LD random seed to -302038273 67: -67: NOTE 2 [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 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 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_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: There were 2 notes -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Generating 1-4 interactions: fudge = 0.5 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. @@ -225577,26 +225493,13 @@ 67: 67: 67: There were 2 notes -67: -67: This run will generate roughly 0 Mb of data -67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -67: log). 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 1 out of 2 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: -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: -67: Using 2 MPI processes -67: Using 1 OpenMP thread per MPI process -67: 67: Using 1 OpenMP thread per MPI process 67: 67: @@ -225604,6 +225507,28 @@ 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: 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_MultiSimTest_ExitsNormally_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 2 notes +67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +67: log). +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: 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. @@ -225611,35 +225536,33 @@ 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: -67: Writing final coordinates. +67: Setting gen_seed to 1457102580 67: -67: NOTE: 21 % 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: Velocities were taken from a Maxwell distribution at 298 K 67: -67: NOTE: 24 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: -67: Writing final coordinates. +67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: NOTE: 44 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +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: +67: Writing final coordinates. 67: -67: NOTE: 8 % of the run time was spent communicating energies, +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 (145 ms) -67: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 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: Writing final coordinates. 67: -67: Setting the LD random seed to 1593792955 -67: Generating 1-4 interactions: fudge = 0.5 +67: NOTE: 35 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (10 ms) +67: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 +67: Setting the LD random seed to -294551553 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -225647,10 +225570,9 @@ 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -1078486113 +67: Setting gen_seed to -13172995 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: 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: @@ -225660,22 +225582,8 @@ 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_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: 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_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: Setting the LD random seed to -8197 -67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to 2147407286 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -225683,10 +225591,9 @@ 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -109188515 +67: Setting gen_seed to -738468361 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: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -225696,43 +225603,41 @@ 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_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: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -6375724 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: This run will generate roughly 0 Mb of data +67: Setting gen_seed to 1475965931 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: Velocities were taken from a Maxwell distribution at 298 K 67: -67: Setting the LD random seed to -18415656 -67: Generating 1-4 interactions: fudge = 0.5 +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: 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 -17318051 +67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -1094722577 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: Generated 3 of the 3 non-bonded parameter combinations 67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +67: Generated 3 of the 3 1-4 parameter combinations 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: Excluding 2 bonded neighbours molecule type 'SOL' 67: +67: Setting gen_seed to -190447682 67: +67: Velocities were taken from a Maxwell distribution at 268 K 67: -67: There were 2 notes +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: @@ -225742,6 +225647,22 @@ 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_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_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: 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. @@ -225751,73 +225672,82 @@ 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 -1347379277 +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 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: 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 -174375066 +67: There were 3 notes +67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +67: log). +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: 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: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +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: 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 2 notes +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: -67: This run will generate roughly 0 Mb of data +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: 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: 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 3 notes -67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -67: log). -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: 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_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_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: 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: 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 2 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: 67: +67: Using 1 MPI process 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: 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: This is simulation 0 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: +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: 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 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: Using 1 OpenMP thread Using 1 OpenMP thread +67: Using 1 OpenMP thread 67: 67: Using 1 OpenMP thread 67: +67: Using 1 OpenMP thread 67: 67: 67: @@ -225830,23 +225760,22 @@ 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: starting mdrun 'spc2' -67: 3 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: 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: starting mdrun 'spc2' +67: 1 steps, 0.0 ps. +67: starting mdrun 'spc2' +67: 2 steps, 0.0 ps. +67: starting mdrun 'spc2' +67: 3 steps, 0.0 ps. +67: starting mdrun 'spc2' 67: 0 steps, 0.0 ps. 67: 67: Note: The number of steps is not consistent across multi simulations, @@ -225855,25 +225784,27 @@ 67: Note: The number of steps is not consistent across multi simulations, 67: but we are proceeding anyway! 67: -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: +67: NOTE: 12 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Writing final coordinates. 67: 67: Writing final coordinates. 67: 67: Writing final coordinates. -67: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (118 ms) +67: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (10 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: Setting the LD random seed to 2094126587 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 @@ -225884,7 +225815,10 @@ 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 -536897219 +67: Setting the LD random seed to -273163009 +67: Setting the LD random seed to -273154106 +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 67: @@ -225895,24 +225829,22 @@ 67: Generated 3 of the 3 1-4 parameter combinations 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: 67: Excluding 2 bonded neighbours molecule type 'SOL' +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: Setting gen_seed to -50865777 +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: Velocities were taken from a Maxwell distribution at 278 K 67: -67: Setting gen_seed to -70549817 67: -67: Velocities were taken from a Maxwell distribution at 298 K +67: There were 2 notes 67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps 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: Setting gen_seed to -1411393857 67: -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm +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: @@ -225922,21 +225854,19 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +67: Setting gen_seed to 1056696319 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: Velocities were taken from a Maxwell distribution at 298 K 67: -67: This run will generate roughly 0 Mb of data +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: 67: This run will generate roughly 0 Mb of data 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: 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: There were 2 notes +67: Note that mdrun will redetermine rlist based on the actual pair-list setup 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. @@ -225945,9 +225875,11 @@ 67: 67: 67: There were 3 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_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 67: log). -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: @@ -225957,27 +225889,27 @@ 67: multi-simulation job. Setup for this simulation: 67: 67: Using 2 MPI processes +67: Using 1 OpenMP thread per MPI process +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: 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 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: starting mdrun 'spc2' 67: 0 steps, 0.0 ps. 67: 67: Note: The number of steps is not consistent across multi simulations, @@ -225986,87 +225918,113 @@ 67: Note: The number of steps is not consistent across multi simulations, 67: but we are proceeding anyway! 67: +67: NOTE: 32 % of the run time was spent in domain decomposition, +67: 10 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 6 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: 67: Writing final coordinates. 67: -67: NOTE: 49 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, +67: NOTE: 10 % of the run time was spent in domain decomposition, +67: 3 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 54 % of the run time was spent in domain decomposition, -67: 0 % 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/1 (191 ms) -67: [----------] 4 tests from InNvt/MultiSimTest (865 ms total) +67: NOTE: 32 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (9 ms) +67: [----------] 4 tests from InNvt/MultiSimTest (49 ms total) 67: 67: [----------] 2 tests from InNvt/MultiSimTerminationTest 67: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +67: Setting the LD random seed to -1133666633 +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_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: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to 2141052923 +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: Setting the LD random seed to 1996095103 +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_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: +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: 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: Setting the LD random seed to 1876911035 -67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to -786449 +67: Setting the LD random seed to 1798567356 67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: Setting the LD random seed to -1187518817 +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: 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: Generated 3 of the 3 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 +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: Setting gen_seed to -4853345 67: -67: Generated 3 of the 3 1-4 parameter combinations 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' +67: There were 2 notes 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: This run will generate roughly 0 Mb of data +67: Generating 1-4 interactions: fudge = 0.5 67: -67: Setting gen_seed to -268437522 +67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +67: Generated 3 of the 3 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 +67: Generating 1-4 interactions: fudge = 0.5 67: -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm +67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +67: Generated 3 of the 3 1-4 parameter combinations 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +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_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: 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: This run will generate roughly 0 Mb of data +67: Setting gen_seed to 2145353136 67: -67: There were 2 notes +67: Excluding 2 bonded neighbours molecule type 'SOL' 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: -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: Setting gen_seed to -68714993 +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +67: Velocities were taken from a Maxwell distribution at 278 K 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +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: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -226074,35 +226032,28 @@ 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 2 notes -67: Setting the LD random seed to -18366602 -67: Generating 1-4 interactions: fudge = 0.5 67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: Setting gen_seed to -8802322 67: -67: Generated 3 of the 3 1-4 parameter combinations +67: Velocities were taken from a Maxwell distribution at 288 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 -440404233 +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 278 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 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: This run will generate roughly 0 Mb of data 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: 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_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -226113,19 +226064,6 @@ 67: There were 2 notes 67: 67: This run will generate roughly 0 Mb of data -67: Setting the LD random seed to -51382545 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to -1346445761 -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: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -226147,11 +226085,9 @@ 67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 67: log). 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: 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_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: 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: 67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 @@ -226162,45 +226098,49 @@ 67: multi-simulation job. Setup for this simulation: 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: Using 1 OpenMP thread 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: 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: 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: Using 1 OpenMP thread -67: -67: Using 1 OpenMP thread -67: -67: Using 1 OpenMP thread -67: -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: 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).starting mdrun 'spc2' -67: 100 steps, 0.1 ps. -67: 67: starting mdrun 'spc2' 67: 100 steps, 0.1 ps. +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: 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: 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. @@ -226208,154 +226148,164 @@ 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 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: -67: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: -67: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: -67: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 67: log). -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_0/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_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_2/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 psOverriding 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: +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: 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: 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 0 out of 4 running as a composite GROMACS +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: 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: 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: This is simulation 2 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: -67: This is simulation 3 out of 4 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 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: -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 (continuing from step 1, 0.0 ps). -67: starting mdrun 'spc2' -67: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +67: 4 steps, 0.0 ps (continuing from step 2, 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: 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: 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 (continuing from step 1, 0.0 ps). +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: +67: Writing final coordinates. +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: 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 (continuing from step 1, 0.0 ps). +67: 5 steps, 0.0 ps (continuing from step 3, 0.0 ps). 67: -67: Writing final coordinates. +67: Note: The initial step is not consistent across multi simulations, +67: but we are proceeding anyway! 67: 67: Writing final coordinates. +67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (15 ms) +67: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 67: -67: Writing final coordinates. +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: Writing final coordinates. -67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (1045 ms) -67: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 +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_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: Setting the LD random seed to -1612973788 67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to -238465 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: Setting the LD random seed to -257993153 67: -67: Setting gen_seed to -268644897 +67: Generated 3 of the 3 non-bonded parameter combinations 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: Generated 3 of the 3 1-4 parameter combinations 67: +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 -684265497 67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +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: -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm +67: Setting gen_seed to -138702858 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +67: Velocities were taken from a Maxwell distribution at 298 K 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 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: 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: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 2 notes -67: Setting the LD random seed to -814743877 -67: Generating 1-4 interactions: fudge = 0.5 -67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: Generated 3 of the 3 1-4 parameter combinations +67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' +67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: -67: Setting gen_seed to -235077709 +67: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: This run will generate roughly 0 Mb of data 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -226365,41 +226315,24 @@ 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_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +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: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 2 notes -67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -67: log). -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: 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: 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_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: 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: starting mdrun 'spc2' 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. @@ -226407,45 +226340,62 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'spc2' 67: 100 steps, 0.1 ps. -67: 100 steps, 0.1 ps. -67: -67: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: -67: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: Step 2: 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: 5.4%. -67: The balanceable part of the MD step is 0%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.0%. +67: Average load imbalance: 2.7%. +67: The balanceable part of the MD step is 20%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.5%. 67: 67: -67: NOTE: 28 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, +67: NOTE: 20 % 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: 45 % of the run time was spent communicating energies, +67: NOTE: 27 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options +67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +67: log). +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: 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: 100 steps, 0.1 ps. +67: +67: Step 1: 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: 9.6%. -67: The balanceable part of the MD step is 0%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.0%. +67: Average load imbalance: 6.3%. +67: The balanceable part of the MD step is 22%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.4%. 67: 67: -67: NOTE: 31 % of the run time was spent in domain decomposition, -67: 3 % of the run time was spent in pair search, +67: NOTE: 19 % 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: 30 % of the run time was spent communicating energies, +67: NOTE: 28 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 67: log). -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: 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: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: @@ -226464,39 +226414,45 @@ 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: starting mdrun 'spc2' +67: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). +67: +67: Note: The initial step is not consistent across multi simulations, +67: but we are proceeding anyway! +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: starting mdrun 'spc2' -67: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). -67: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +67: 5 steps, 0.0 ps (continuing from step 3, 0.0 ps). 67: -67: Writing final coordinates. +67: Note: The initial step is not consistent across multi simulations, +67: but we are proceeding anyway! 67: +67: Writing final coordinates. 67: 67: Writing final coordinates. -67: NOTE: 29 % of the run time was spent communicating energies, +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: 52 % of the run time was spent communicating energies, +67: NOTE: 36 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options -67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (736 ms) -67: [----------] 2 tests from InNvt/MultiSimTerminationTest (1831 ms total) +67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (14 ms) +67: [----------] 2 tests from InNvt/MultiSimTerminationTest (31 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 6 tests from 2 test suites ran. (3175 ms total) +67: [==========] 6 tests from 2 test suites ran. (308 ms total) 67: [ PASSED ] 6 tests. -67/81 Test #67: MdrunMultiSimTests ............................. Passed 3.92 sec +67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.80 sec test 68 Start 68: MdrunMultiSimReplexTests @@ -226507,62 +226463,51 @@ 68: [----------] Global test environment set-up. 68: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 -68: Setting the LD random seed to 1839431665 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: 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 -139206737 +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: Generated 3 of the 3 non-bonded parameter combinations 68: +68: Generated 3 of the 3 1-4 parameter combinations 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_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: -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: Generating 1-4 interactions: fudge = 0.5 -68: Number of degrees of freedom in T-Coupling group System is 9.00 +68: Excluding 2 bonded neighbours molecule type 'SOL' +68: Setting the LD random seed to -268740675 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: Setting gen_seed to -553926697 68: +68: Velocities were taken from a Maxwell distribution at 298 K 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: There were 2 notes -68: Setting the LD random seed to -321294465 +68: Number of degrees of freedom in T-Coupling group System is 9.00 +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 -154140867 -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: +68: Generated 3 of the 3 1-4 parameter combinations +68: Setting the LD random seed to -873341069 +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: 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/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_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: @@ -226570,46 +226515,57 @@ 68: 68: There were 2 notes 68: +68: This run will generate roughly 0 Mb of data +68: +68: Excluding 2 bonded neighbours molecule type 'SOL' +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: +68: Setting the LD random seed to -9078273 +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 -218115254 +68: Setting gen_seed to -211293317 68: 68: Velocities were taken from a Maxwell distribution at 278 K 68: +68: Excluding 2 bonded neighbours molecule type 'SOL' +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: 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: Setting gen_seed to -905974593 +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: Generating 1-4 interactions: fudge = 0.5 -68: Number of degrees of freedom in T-Coupling group System is 9.00 +68: Velocities were taken from a Maxwell distribution at 268 K 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: 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: 68: 68: There were 2 notes -68: Setting the LD random seed to -1074276746 -68: -68: Generated 3 of the 3 non-bonded parameter combinations 68: -68: Generated 3 of the 3 1-4 parameter combinations +68: This run will generate roughly 0 Mb of data 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' -68: -68: Setting gen_seed to 2134703862 -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: @@ -226619,28 +226575,20 @@ 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: 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/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 -2089857188 -68: -68: Generated 3 of the 3 non-bonded parameter combinations -68: -68: Generated 3 of the 3 1-4 parameter combinations +68: Setting gen_seed to -1481396513 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' +68: Velocities were taken from a Maxwell distribution at 288 K 68: -68: Setting gen_seed to 1836972397 +68: This run will generate roughly 0 Mb of data 68: -68: Velocities were taken from a Maxwell distribution at 268 K +68: There were 2 notes +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: @@ -226650,43 +226598,51 @@ 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_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: 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_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 68: log). 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: 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_1/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: -68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +68: This is simulation 0 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: 68: -68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +68: Using 1 MPI process +68: Using 1 OpenMP thread 68: 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: 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 1 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 0 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 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: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: Using 1 OpenMP thread +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: @@ -226723,43 +226679,103 @@ 68: Writing final coordinates. 68: 68: Writing final coordinates. -68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (387 ms) -68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 68: 68: Writing final coordinates. -68: Setting the LD random seed to -671154241 +68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (22 ms) +68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 68: -68: Generated 3 of the 3 non-bonded parameter combinations +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 +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 68: -68: Generated 3 of the 3 1-4 parameter combinations 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' +68: WARNING 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: 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 gen_seed to -85987154 68: -68: Velocities were taken from a Maxwell distribution at 278 K +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: 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: 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: 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: 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: This run will generate roughly 0 Mb of data -68: Setting the LD random seed to -318902436 +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_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. +68: +68: +68: WARNING 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: 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: Setting the LD random seed to -571212241 +68: Setting the LD random seed to 399501087 +68: Setting the LD random seed to -539789701 +68: Setting the LD random seed to -824246925 +68: +68: Generated 3 of the 3 non-bonded parameter combinations +68: +68: +68: Generated 3 of the 3 non-bonded parameter combinations +68: +68: Generated 3 of the 3 1-4 parameter combinations +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: 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: Generating 1-4 interactions: fudge = 0.5 +68: Generating 1-4 interactions: fudge = 0.5 +68: Generating 1-4 interactions: fudge = 0.5 68: -68: Setting gen_seed to -542148648 +68: +68: Excluding 2 bonded neighbours molecule type 'SOL' +68: +68: Excluding 2 bonded neighbours molecule type 'SOL' +68: Excluding 2 bonded neighbours molecule type 'SOL' +68: +68: Setting gen_seed to 1308616437 68: 68: Velocities were taken from a Maxwell distribution at 268 K 68: +68: Setting gen_seed to -168042509 +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 @@ -226769,15 +226785,22 @@ 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 -423921253 68: -68: Generated 3 of the 3 non-bonded parameter combinations +68: Setting gen_seed to -67412993 68: -68: Generated 3 of the 3 1-4 parameter combinations +68: Velocities were taken from a Maxwell distribution at 278 K 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' +68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: -68: Setting gen_seed to 2013044643 +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: Setting gen_seed to -92836919 68: 68: Velocities were taken from a Maxwell distribution at 298 K 68: @@ -226791,22 +226814,10 @@ 68: 68: This run will generate roughly 0 Mb of data 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. -68: -68: -68: WARNING 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: 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: 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: 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: 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: @@ -226815,20 +226826,6 @@ 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_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: 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_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: @@ -226840,23 +226837,10 @@ 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 -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_2/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: 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: 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: 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: @@ -226866,33 +226850,15 @@ 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_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: Setting the LD random seed to 1873717182 -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: 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: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to -313327885 68: -68: Velocities were taken from a Maxwell distribution at 288 K +68: There were 2 notes 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: There was 1 warning 68: 68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: @@ -226901,22 +226867,12 @@ 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: 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: -68: -68: There were 2 notes -68: -68: There was 1 warning 68: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 68: log). -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_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_0/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: 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 @@ -226934,7 +226890,7 @@ 68: 2 steps, 0.0 ps. 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: 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 @@ -226949,7 +226905,7 @@ 68: 2 steps, 0.0 ps. 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: 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 @@ -226964,7 +226920,7 @@ 68: 2 steps, 0.0 ps. 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: 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 @@ -226985,65 +226941,61 @@ 68: Writing final coordinates. 68: 68: Writing final coordinates. +68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (11 ms) +68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 68: -68: NOTE: 44 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: Setting the LD random seed to -436470177 +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 -34365988 +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: Setting the LD random seed to 720632821 68: -68: Setting gen_seed to -631041 +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: +68: Generated 3 of the 3 non-bonded parameter combinations +68: +68: Setting gen_seed to 1070006263 68: 68: Velocities were taken from a Maxwell distribution at 278 K 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: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: +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: 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: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (90 ms) -68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 -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: 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_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. 68: 68: 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_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 -1611719197 -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: This run will generate roughly 0 Mb of data 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' +68: There were 2 notes 68: -68: Setting gen_seed to -1460404321 +68: Setting gen_seed to -40730956 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: @@ -227054,6 +227006,7 @@ 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: 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_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -227064,29 +227017,29 @@ 68: There were 2 notes 68: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 68: log). -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: 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: 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 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 1 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: 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 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: 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. @@ -227094,15 +227047,33 @@ 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: 0.4%. -68: The balanceable part of the MD step is 26%, load imbalance is computed from this. -68: Part of the total run time spent waiting due to load imbalance: 0.1%. +68: Average load imbalance: 34.7%. +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: 10.3%. +68: +68: NOTE: 10.3 % 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: +68: Dynamic load balancing report: +68: DLB was off during the run due to low measured imbalance. +68: Average load imbalance: 11.2%. +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: 2.3%. 68: 68: 68: NOTE: 12 % of the run time was spent in domain decomposition, @@ -227111,49 +227082,45 @@ 68: 68: NOTE: 32 % of the run time was spent communicating energies, 68: you might want to increase some nst* mdp options -68: starting mdrun 'spc2' -68: 2 steps, 0.0 ps. -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: 5.3%. -68: The balanceable part of the MD step is 25%, load imbalance is computed from this. -68: Part of the total run time spent waiting due to load imbalance: 1.3%. -68: 68: 68: NOTE: 12 % of the run time was spent in domain decomposition, -68: 3 % of the run time was spent in pair search, +68: 5 % 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: 32 % of the run time was spent communicating energies, 68: you might want to increase some nst* mdp options -68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (86 ms) +68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (11 ms) 68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 -68: Setting the LD random seed to -558203151 -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: 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: Setting gen_seed to -2071990786 68: -68: Velocities were taken from a Maxwell distribution at 278 K +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: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm +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. 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: WARNING 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: 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: This run will generate roughly 0 Mb of data -68: Setting the LD random seed to 1593429343 +68: Generating 1-4 interactions: fudge = 0.5 +68: Setting the LD random seed to -1226978372 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -227161,9 +227128,14 @@ 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to -184617513 +68: Setting gen_seed to -138617026 68: -68: Velocities were taken from a Maxwell distribution at 298 K +68: Velocities were taken from a Maxwell distribution at 278 K +68: Setting the LD random seed to -1075970093 +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: @@ -227173,21 +227145,19 @@ 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 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: -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. 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_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: There were 2 notes 68: -68: Generating 1-4 interactions: fudge = 0.5 +68: There was 1 warning +68: +68: This run will generate roughly 0 Mb of data +68: +68: Excluding 2 bonded neighbours molecule type 'SOL' 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_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: @@ -227200,37 +227170,28 @@ 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_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: Setting gen_seed to -1226344453 68: -68: Generating 1-4 interactions: fudge = 0.5 -68: Number of degrees of freedom in T-Coupling group System is 9.00 +68: Velocities were taken from a Maxwell distribution at 298 K 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: 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: There were 2 notes +68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: There was 1 warning +68: This run will generate roughly 0 Mb of data 68: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 68: log). -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: 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: This is simulation 0 out of 2 running as a composite GROMACS +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 @@ -227241,13 +227202,7 @@ 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: Writing final coordinates. -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 @@ -227260,51 +227215,75 @@ 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: 0.4%. -68: The balanceable part of the MD step is 27%, load imbalance is computed from this. -68: Part of the total run time spent waiting due to load imbalance: 0.1%. -68: -68: -68: NOTE: 11 % of the run time was spent communicating energies, -68: you might want to increase some nst* mdp options +68: Average load imbalance: 33.4%. +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: 10.1%. +68: +68: NOTE: 10.1 % 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: 68: Dynamic load balancing report: 68: DLB was off during the run due to low measured imbalance. -68: Average load imbalance: 1.8%. -68: The balanceable part of the MD step is 27%, load imbalance is computed from this. -68: Part of the total run time spent waiting due to load imbalance: 0.5%. +68: Average load imbalance: 4.5%. +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: 0.9%. +68: +68: +68: NOTE: 13 % of the run time was spent in domain decomposition, +68: 5 % 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: +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: 21 % of the run time was spent communicating energies, +68: NOTE: 30 % of the run time was spent communicating energies, 68: you might want to increase some nst* mdp options -68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (42 ms) -68: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (625 ms total) +68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (11 ms) +68: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (57 ms total) 68: 68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest -68: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +68: Setting the LD random seed to -2182307 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: 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 -843229609 68: -68: Setting the LD random seed to 1711140863 +68: Generated 3 of the 3 non-bonded parameter combinations +68: Setting the LD random seed to -408131 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations +68: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +68: Setting the LD random seed to -1095240214 +68: +68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to -1321445377 +68: Setting gen_seed to -76580611 68: -68: Velocities were taken from a Maxwell distribution at 298 K +68: Velocities were taken from a Maxwell distribution at 268 K 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: @@ -227315,17 +227294,22 @@ 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 1572196091 68: -68: Generated 3 of the 3 non-bonded parameter combinations +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: -68: Excluding 2 bonded neighbours molecule type 'SOL' +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: Setting gen_seed to -847913154 +68: Generating 1-4 interactions: fudge = 0.5 68: -68: Velocities were taken from a Maxwell distribution at 268 K +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: 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]: @@ -227334,24 +227318,71 @@ 68: 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 -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_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +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: 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: 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. +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 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +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_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: 68: 68: There were 2 notes +68: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +68: log). +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: 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 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +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 -71435273 +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: 68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm @@ -227361,15 +227392,10 @@ 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 1006530365 -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 973075919 +68: Setting gen_seed to 1878785007 68: 68: Velocities were taken from a Maxwell distribution at 278 K 68: @@ -227382,15 +227408,12 @@ 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 2019534847 -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 2116550655 +68: Setting gen_seed to -1186989057 68: 68: Velocities were taken from a Maxwell distribution at 288 K 68: @@ -227403,27 +227426,33 @@ 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: 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: 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. 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_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: 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: This is simulation 3 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: 68: -68: Generating 1-4 interactions: fudge = 0.5 +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 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 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/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: @@ -227433,42 +227462,13 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -68: log). -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_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_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: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 -68: 68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 68: -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: 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 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: @@ -227476,65 +227476,48 @@ 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: -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. -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 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps -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: 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: 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: 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: Writing final coordinates. 68: 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 68: log). 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_1/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: 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: 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: Writing final coordinates. +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: 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: 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: This is simulation 2 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: 68: -68: This is simulation 1 out of 4 running as a composite GROMACS +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: Using 1 MPI process +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 @@ -227545,13 +227528,6 @@ 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: -68: Using 1 MPI process 68: Using 1 OpenMP thread 68: 68: @@ -227559,13 +227535,6 @@ 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 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: @@ -227573,10 +227542,8 @@ 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 0 out of 4 running as a composite GROMACS +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 @@ -227589,6 +227556,12 @@ 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: @@ -227596,20 +227569,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (516 ms) -68: 68: Writing final coordinates. -68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (531 ms total) +68: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (27 ms) +68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (27 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 5 tests from 2 test suites ran. (1591 ms total) +68: [==========] 5 tests from 2 test suites ran. (314 ms total) 68: [ PASSED ] 5 tests. -68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 2.40 sec +68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.79 sec test 69 Start 69: MdrunMultiSimReplexEquivalenceTests @@ -227621,30 +227588,30 @@ 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_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_0/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: 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_0/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: 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: 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 @@ -227653,8 +227620,13 @@ 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: 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 288 K 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -227664,21 +227636,16 @@ 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_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +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_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: There were 2 notes -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: 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 @@ -227689,22 +227656,27 @@ 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_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +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_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. 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: There were 2 notes 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: 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: 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: @@ -227714,21 +227686,16 @@ 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_1RanksPerSim_s_input.mdp]: +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_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: This run will generate roughly 0 Mb of data -69: 69: There were 2 notes -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: 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 @@ -227739,21 +227706,21 @@ 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_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +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_3/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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 69: log). -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_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_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_1/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_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_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: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 @@ -227762,45 +227729,45 @@ 69: 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: 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: multi-simulation job. Setup for this simulation: +69: Using 1 OpenMP thread 69: -69: Using 1 MPI process +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 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: 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: 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. 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 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. @@ -227822,12 +227789,6 @@ 69: Writing final coordinates. 69: 69: Writing final coordinates. -69: -69: NOTE: 11 % 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: 15 % 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_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 trr version: GMX_trn_file (single precision) 69: @@ -227837,15 +227798,15 @@ 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 (1664 ms) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (717 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: 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_1/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 @@ -227853,11 +227814,6 @@ 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: 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/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. @@ -227884,16 +227840,21 @@ 69: system, you can probably ignore this warning. 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: 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 +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_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: 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 @@ -227904,7 +227865,7 @@ 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: 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 @@ -227915,46 +227876,44 @@ 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_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: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: There were 2 notes 69: 69: There was 1 warning 69: +69: This run will generate roughly 0 Mb of data +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: 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: 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_3/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_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: 69: -69: This run will generate roughly 0 Mb of data -69: 69: There were 2 notes 69: 69: There was 1 warning 69: -69: Generated 330891 of the 330891 1-4 parameter combinations +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: Generated 330891 of the 330891 1-4 parameter combinations 69: @@ -227962,14 +227921,16 @@ 69: 69: Velocities were taken from a Maxwell distribution at 298 K 69: -69: Excluding 2 bonded neighbours molecule type 'SOL' +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: -69: Velocities were taken from a Maxwell distribution at 278 K +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 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: 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: 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: @@ -227977,15 +227938,15 @@ 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_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: There were 2 notes 69: +69: There was 1 warning 69: +69: Generated 330891 of the 330891 1-4 parameter combinations 69: -69: There were 2 notes +69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: There was 1 warning +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: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -227996,70 +227957,76 @@ 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_2/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_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: 69: -69: This run will generate roughly 0 Mb of data -69: 69: There were 2 notes 69: 69: There was 1 warning -69: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -69: log). -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: 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: 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: 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: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 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_2/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: 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: 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 Using 1 OpenMP thread Using 1 OpenMP thread -69: 69: Using 1 OpenMP thread 69: 69: -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_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 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: 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: 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: 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +69: log). +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: 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. @@ -228067,12 +228034,6 @@ 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: @@ -228088,18 +228049,9 @@ 69: Opened /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.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_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 (1329 ms) +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 [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (678 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_1/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_1/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: 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 @@ -228127,8 +228079,17 @@ 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: Generating 1-4 interactions: fudge = 0.5 +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_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_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: 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 @@ -228140,8 +228101,13 @@ 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: 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 288 K 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -228151,30 +228117,19 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: 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: This run will generate roughly 0 Mb of data -69: 69: There were 3 notes -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: -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: 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_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. 69: @@ -228196,27 +228151,32 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -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: 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: Generated 330891 of the 330891 1-4 parameter combinations 69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm +69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm +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: Note that mdrun will redetermine rlist based on the actual pair-list setup +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 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: 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: 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: There were 3 notes -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: @@ -228226,54 +228186,52 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: 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_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: There were 3 notes +69: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +69: log). 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_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_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: 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: Using 1 MPI process -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: 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_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: 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: -69: This is simulation 3 out of 4 running as a composite GROMACS +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: 69: Using 1 MPI process 69: Using 1 OpenMP thread 69: +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: 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: Using 1 OpenMP thread 69: -69: Using 1 MPI process 69: Using 1 OpenMP thread 69: 69: @@ -228281,19 +228239,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -69: log). -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: 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: 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. @@ -228301,6 +228256,12 @@ 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: @@ -228317,7 +228278,7 @@ 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_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 (1254 ms) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (641 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_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: @@ -228354,16 +228315,16 @@ 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 @@ -228371,16 +228332,16 @@ 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_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 @@ -228392,42 +228353,15 @@ 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: 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 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 268 K -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 -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 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: This run will generate roughly 0 Mb of data -69: -69: Generated 330891 of the 330891 1-4 parameter combinations -69: -69: There were 3 notes -69: -69: There was 1 warning -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: @@ -228446,7 +228380,7 @@ 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: @@ -228455,7 +228389,6 @@ 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: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -228465,26 +228398,33 @@ 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_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. 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: There were 3 notes 69: 69: There was 1 warning 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 278 K -69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: Excluding 2 bonded neighbours molecule type 'SOL' +69: +69: Velocities were taken from a Maxwell distribution at 298 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: 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: @@ -228492,65 +228432,91 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: 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_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: This run will generate roughly 0 Mb of data +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: 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: 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -69: log). -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_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_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: 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: 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_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: +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +69: log). +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 69: multi-simulation job. Setup for this simulation: 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: 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: 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: 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 69: -69: Using 1 OpenMP thread -69: -69: Using 1 OpenMP thread 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: 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: 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: 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. @@ -228558,11 +228524,6 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: -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' @@ -228585,15 +228546,15 @@ 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 (1249 ms) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (662 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_1/LF_ReplicaExchangeTest_Works_md_Vrescale_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_Vrescale_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 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]: +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_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: @@ -228606,13 +228567,22 @@ 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: -69: Velocities were taken from a Maxwell distribution at 278 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: 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: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -228625,15 +228595,6 @@ 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_0/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: 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 @@ -228642,28 +228603,28 @@ 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: 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_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: 69: There were 2 notes +69: +69: This run will generate roughly 0 Mb of data 69: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 69: log). -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: 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: 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: 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: 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 @@ -228688,28 +228649,42 @@ 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: 2.3%. -69: The balanceable part of the MD step is 6%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.1%. -69: +69: Average load imbalance: 3.5%. +69: The balanceable part of the MD step is 52%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 1.8%. 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: 3.0%. -69: The balanceable part of the MD step is 47%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 1.4%. +69: Average load imbalance: 2.1%. +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: 1.1%. 69: +69: +69: NOTE: 15 % of the run time was spent in domain decomposition, +69: 2 % 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: +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: 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 (1259 ms) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (461 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_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -228749,16 +228724,6 @@ 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: 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. -69: -69: -69: -69: There were 2 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 @@ -228771,6 +228736,16 @@ 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 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. +69: +69: +69: +69: There were 2 notes +69: +69: There was 1 warning +69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Velocities were taken from a Maxwell distribution at 278 K @@ -228784,20 +228759,23 @@ 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 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: 69: -69: This run will generate roughly 0 Mb of data -69: 69: There were 2 notes 69: 69: There was 1 warning 69: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 69: log). 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: 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: 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 @@ -228806,14 +228784,6 @@ 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: 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: @@ -228825,6 +228795,11 @@ 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' @@ -228837,48 +228812,54 @@ 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 1.9%. -69: The balanceable part of the MD step is 7%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.1%. +69: Average load imbalance: 2.9%. +69: The balanceable part of the MD step is 54%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 1.6%. 69: 69: -69: NOTE: 31 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 2.6%. -69: The balanceable part of the MD step is 5%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.1%. +69: Average load imbalance: 0.9%. +69: The balanceable part of the MD step is 57%, 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: 34 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in domain decomposition, +69: 2 % 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: 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: Opened /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.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_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 (1273 ms) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (472 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 @@ -228891,13 +228872,15 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 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: Generated 330891 of the 330891 1-4 parameter combinations +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: 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: There were 3 notes 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -228907,24 +228890,13 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: 69: This run will generate roughly 0 Mb of data 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_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: Generated 330891 of the 330891 1-4 parameter combinations 69: +69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: There were 3 notes +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: @@ -228935,6 +228907,15 @@ 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_1/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: +69: There were 3 notes 69: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 69: log). 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) @@ -228947,14 +228928,14 @@ 69: multi-simulation job. Setup for this simulation: 69: 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: 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. @@ -228972,40 +228953,55 @@ 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: 1.2%. -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: 0.7%. +69: DLB was turned on during the run due to measured imbalance. +69: Average load imbalance: 6.7%. +69: The balanceable part of the MD step is 47%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 3.2%. +69: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 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: +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: 2.5%. -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: 1.4%. +69: Average load imbalance: 0.2%. +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: 0.1%. 69: +69: +69: NOTE: 10 % of the run time was spent in domain decomposition, +69: 2 % 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: 5 % 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 (983 ms) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (465 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 @@ -229013,16 +229009,16 @@ 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_1/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_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 @@ -229038,18 +229034,10 @@ 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 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: 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_2RanksPerSim_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_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: @@ -229059,21 +229047,33 @@ 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: 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: 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]: +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_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 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 @@ -229083,16 +229083,13 @@ 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 3 notes -69: -69: There was 1 warning 69: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 69: log). +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: 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 @@ -229105,10 +229102,26 @@ 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_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +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: 2.5%. +69: The balanceable part of the MD step is 52%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 1.3%. +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: 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 0 out of 2 running as a composite GROMACS +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 @@ -229124,53 +229137,46 @@ 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: 0.4%. -69: The balanceable part of the MD step is 4%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.0%. -69: -69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 4.2%. -69: The balanceable part of the MD step is 4%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.1%. +69: Average load imbalance: 1.4%. +69: The balanceable part of the MD step is 57%, 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: 33 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in domain decomposition, +69: 2 % 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: 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 (924 ms) -69: [----------] 8 tests from LF/ReplicaExchangeTest (10024 ms total) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (469 ms) +69: [----------] 8 tests from LF/ReplicaExchangeTest (4576 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_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_2/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: -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: 69: -69: NOTE 1 [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: 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: @@ -229178,8 +229184,8 @@ 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: 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: @@ -229189,8 +229195,8 @@ 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: 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 69: @@ -229198,21 +229204,21 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: +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: This run will generate roughly 0 Mb of data 69: 69: There were 2 notes 69: -69: This run will generate roughly 0 Mb of data -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 288 K 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 @@ -229223,12 +229229,12 @@ 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/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +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: This run will generate roughly 0 Mb of data 69: 69: There were 2 notes @@ -229237,14 +229243,9 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -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 288 K +69: Velocities were taken from a Maxwell distribution at 298 K 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 @@ -229253,7 +229254,21 @@ 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/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: This run will generate roughly 0 Mb of data +69: +69: There were 2 notes +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_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: @@ -229262,8 +229277,6 @@ 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 @@ -229273,51 +229286,46 @@ 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/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_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 69: log). 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_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_2/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_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: 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 0 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: +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: 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 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: 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: 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: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Using 1 OpenMP thread +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: @@ -229325,17 +229333,15 @@ 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: 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 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. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 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. @@ -229364,15 +229370,15 @@ 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 (1532 ms) +69: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (749 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_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_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/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_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 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]: +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_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: @@ -229385,20 +229391,16 @@ 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: -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: Velocities were taken from a Maxwell distribution at 298 K 69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm +69: Generated 330891 of the 330891 1-4 parameter combinations 69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup +69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: This run will generate roughly 0 Mb of data +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: 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: 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_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: @@ -229406,13 +229408,17 @@ 69: 69: There were 2 notes 69: -69: Generated 330891 of the 330891 1-4 parameter combinations +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: -69: Excluding 2 bonded neighbours molecule type 'SOL' +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: -69: Velocities were taken from a Maxwell distribution at 298 K +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: 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 @@ -229421,40 +229427,40 @@ 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/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +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: 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_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: This run will generate roughly 0 Mb of data 69: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 69: log). +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: 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: -69: -69: Using 2 MPI processes 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: 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: 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 +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. @@ -229472,40 +229478,43 @@ 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 1.6%. -69: The balanceable part of the MD step is 7%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.1%. +69: Average load imbalance: 3.2%. +69: The balanceable part of the MD step is 42%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 1.3%. 69: 69: -69: NOTE: 31 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in domain decomposition, +69: 2 % 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: 10 % of the run time was spent communicating energies, +69: you might want to increase some nst* mdp options +69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 1.8%. -69: The balanceable part of the MD step is 5%, load imbalance is computed from this. +69: Average load imbalance: 0.3%. +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: 0.1%. 69: 69: -69: NOTE: 14 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in domain decomposition, +69: 2 % 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: 11 % 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/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 (848 ms) -69: [----------] 2 tests from VV/ReplicaExchangeTest (2400 ms total) +69: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (447 ms) +69: [----------] 2 tests from VV/ReplicaExchangeTest (1198 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 10 tests from 2 test suites ran. (12875 ms total) +69: [==========] 10 tests from 2 test suites ran. (5984 ms total) 69: [ PASSED ] 10 tests. -69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 13.76 sec +69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 6.51 sec test 70 Start 70: MdrunMpi1RankPmeTests @@ -229515,7 +229524,7 @@ 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 -8790017 +70: Setting the LD random seed to -16965 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -229524,22 +229533,13 @@ 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: 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: 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, -70: for higher performance, increase the cut-off and the PME grid spacing. -70: -70: -70: -70: There were 2 notes -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 @@ -229552,13 +229552,22 @@ 70: 70: Estimate for the relative computational load of the PME mesh part: 1.00 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, +70: for higher performance, increase the cut-off and the PME grid spacing. +70: +70: +70: 70: This run will generate roughly 0 Mb of data 70: +70: There were 2 notes +70: Setting the LD random seed to -538447877 +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 -1347683257 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -229569,15 +229578,24 @@ 70: Searching the wall atom type(s) 70: Number of degrees of freedom in T-Coupling group rest is 13.00 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 966.268 K -70: 70: NOTE 2 [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 966.268 K for 70: determining the Verlet buffer size 70: 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, +70: for higher performance, increase the cut-off and the PME grid spacing. +70: +70: +70: +70: There were 3 notes +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 +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 @@ -229588,15 +229606,6 @@ 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, -70: for higher performance, increase the cut-off and the PME grid spacing. -70: -70: -70: -70: There were 3 notes -70: 70: This run will generate roughly 0 Mb of data 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu 70: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -229615,13 +229624,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.042 199.6 +70: Time: 0.067 0.033 199.4 70: (ns/day) (hour/ns) -70: Performance: 42.703 0.562 -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 (312 ms) +70: Performance: 54.212 0.443 +70: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (213 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -70: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +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 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 70: log). 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 @@ -229637,11 +229646,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.5 +70: Time: 0.064 0.032 199.5 70: (ns/day) (hour/ns) -70: Performance: 54.602 0.440 +70: Performance: 56.368 0.426 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: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (44 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 (42 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: @@ -229667,7 +229676,7 @@ 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 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 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +70: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 70: log). 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: Can not increase nstlist because an NVE ensemble is used @@ -229681,11 +229690,10 @@ 70: 0 steps, 0.0 ps. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.006 195.8 +70: Time: 0.010 0.005 195.4 70: (ns/day) (hour/ns) -70: Performance: 15.410 1.557 -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 (791 ms) +70: Performance: 16.461 1.458 +70: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (649 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: @@ -229701,7 +229709,8 @@ 70: PME GPU does not support: 70: Non-GPU build of GROMACS. 70: -70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) +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 [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -229782,11 +229791,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.087 0.044 199.5 +70: Time: 0.065 0.033 199.3 70: (ns/day) (hour/ns) -70: Performance: 41.560 0.577 +70: Performance: 55.794 0.430 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 (64 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 (43 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: @@ -229803,10 +229812,10 @@ 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 (1214 ms total) +70: [----------] 19 tests from ReproducesEnergies/PmeTest (952 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 19 tests from 1 test suite ran. (1398 ms total) +70: [==========] 19 tests from 1 test suite ran. (1043 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 @@ -229824,7 +229833,7 @@ 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 2.11 sec +70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 1.59 sec test 71 Start 71: MdrunMpi2RankPmeTests @@ -229834,7 +229843,7 @@ 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 1995387578 +71: Setting the LD random seed to -537444353 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -229843,27 +229852,11 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: Number of degrees of freedom in T-Coupling group rest is 12.00 71: -71: The largest distance between excluded atoms is 0.190 nm -71: 71: NOTE 1 [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 1046.791 K for 71: determining the Verlet buffer size 71: 71: -71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 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 -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 -71: -71: 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 71: and for highly parallel simulations between 0.25 and 0.33, @@ -229877,7 +229870,23 @@ 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 -302548260 +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 1046.79 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 +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 +71: +71: 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 -2056421379 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -229907,6 +229916,8 @@ 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, @@ -229915,8 +229926,6 @@ 71: 71: 71: There were 3 notes -71: -71: This run will generate roughly 0 Mb of data 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu 71: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 71: log). @@ -229936,22 +229945,22 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 7.0%. -71: The balanceable part of the MD step is 20%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 1.4%. +71: Average load imbalance: 7.1%. +71: The balanceable part of the MD step is 19%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 1.3%. 71: 71: -71: NOTE: 5 % of the run time was spent communicating energies, +71: NOTE: 6 % 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: 0.123 0.031 398.5 +71: Time: 0.123 0.031 398.4 71: (ns/day) (hour/ns) -71: Performance: 58.634 0.409 +71: Performance: 58.652 0.409 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 (277 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 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (205 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -71: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +71: 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 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 71: log). 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 @@ -229968,19 +229977,18 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 16.6%. -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: 2.5%. -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: 7.2%. +71: The balanceable part of the MD step is 14%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 1.0%. 71: 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.175 0.044 399.0 +71: Time: 0.147 0.037 398.9 71: (ns/day) (hour/ns) -71: Performance: 41.323 0.581 +71: Performance: 49.130 0.489 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 (55 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 (48 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu @@ -230000,15 +230008,15 @@ 71: 71: starting mdrun 'spc-and-methanol' 71: 0 steps, 0.0 ps. +71: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (622 ms) +71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.017 0.005 385.6 +71: Time: 0.018 0.005 385.5 71: (ns/day) (hour/ns) -71: Performance: 19.102 1.256 +71: Performance: 18.856 1.273 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 (838 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: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ 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 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu @@ -230028,11 +230036,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.390 0.098 399.5 +71: Time: 0.302 0.076 399.3 71: (ns/day) (hour/ns) -71: Performance: 18.568 1.293 +71: Performance: 24.015 0.999 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 (170 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 (127 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 71: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 71: log). @@ -230050,11 +230058,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.156 0.039 398.9 +71: Time: 0.124 0.031 398.6 71: (ns/day) (hour/ns) -71: Performance: 46.471 0.516 +71: Performance: 58.393 0.411 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 (45 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 (38 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 @@ -230076,11 +230084,11 @@ 71: 0 steps, 0.0 ps. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.220 0.305 399.8 +71: Time: 1.284 0.321 399.8 71: (ns/day) (hour/ns) -71: Performance: 0.283 84.798 +71: Performance: 0.269 89.214 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 (611 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 (642 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 @@ -230104,28 +230112,28 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 6.1%. -71: The balanceable part of the MD step is 13%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.8%. +71: Average load imbalance: 7.1%. +71: The balanceable part of the MD step is 19%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 1.3%. 71: 71: -71: NOTE: 17 % 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: 0.184 0.046 398.9 +71: Time: 0.123 0.031 398.4 71: (ns/day) (hour/ns) -71: Performance: 39.313 0.610 +71: Performance: 58.774 0.408 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 (56 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 (42 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 (2065 ms total) +71: [----------] 19 tests from ReproducesEnergies/PmeTest (1730 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 19 tests from 1 test suite ran. (2216 ms total) +71: [==========] 19 tests from 1 test suite ran. (1814 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 @@ -230140,7 +230148,7 @@ 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 2.99 sec +71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 2.98 sec test 72 Start 72: MdrunMpiCoordinationBasicTestsOneRank @@ -230151,6 +230159,19 @@ 72: [----------] Global test environment set-up. 72: [----------] 1 test from BasicPropagators/PeriodicActionsTest 72: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 +72: Generated 1 of the 1 non-bonded parameter combinations +72: +72: Excluding 1 bonded neighbours molecule type 'Argon' +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 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 @@ -230161,9 +230182,6 @@ 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]: @@ -230171,16 +230189,6 @@ 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: There were 3 notes 72: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 72: log). @@ -230198,9 +230206,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.005 0.005 98.4 +72: Time: 0.004 0.004 98.3 72: (ns/day) (hour/ns) -72: Performance: 308.184 0.078 +72: Performance: 349.795 0.069 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 @@ -230221,6 +230229,8 @@ 72: determining the Verlet buffer size 72: 72: +72: There were 3 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 @@ -230230,8 +230240,6 @@ 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: There were 3 notes 72: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 72: log). 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) @@ -230248,25 +230256,12 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 95.8 +72: Time: 0.002 0.002 94.9 72: (ns/day) (hour/ns) -72: Performance: 872.111 0.028 +72: Performance: 767.197 0.031 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 Generated 1 of the 1 non-bonded parameter combinations -72: -72: Excluding 1 bonded neighbours molecule type 'Argon' -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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 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 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -230297,6 +230292,19 @@ 72: 72: 72: There were 5 notes +72: Generated 1 of the 1 non-bonded parameter combinations +72: +72: Excluding 1 bonded neighbours molecule type 'Argon' +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 72: log). 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) @@ -230313,12 +230321,25 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 95.3 +72: Time: 0.002 0.002 95.1 72: (ns/day) (hour/ns) -72: Performance: 877.577 0.027 +72: Performance: 741.436 0.032 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 +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 Generated 1 of the 1 non-bonded parameter combinations +72: +72: Excluding 1 bonded neighbours molecule type 'Argon' +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 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 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -230329,9 +230350,6 @@ 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 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]: @@ -230348,16 +230366,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 72: log). 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) @@ -230374,9 +230382,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 95.7 +72: Time: 0.002 0.002 96.3 72: (ns/day) (hour/ns) -72: Performance: 793.278 0.030 +72: Performance: 668.903 0.036 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: @@ -230400,16 +230408,6 @@ 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. @@ -230419,6 +230417,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 72: log). 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) @@ -230435,9 +230443,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.010 0.011 99.1 +72: Time: 0.002 0.002 95.4 72: (ns/day) (hour/ns) -72: Performance: 138.683 0.173 +72: Performance: 812.850 0.030 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: @@ -230484,12 +230492,6 @@ 72: log). 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: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (90 ms) -72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (93 ms total) -72: -72: [----------] Global test environment tear-down -72: [==========] 1 test from 1 test suite ran. (204 ms total) -72: [ PASSED ] 1 test. 72: Using 1 MPI process 72: 72: Non-default thread affinity set, disabling internal thread affinity @@ -230502,12 +230504,18 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 95.8 +72: Time: 0.002 0.002 96.2 72: (ns/day) (hour/ns) -72: Performance: 839.318 0.029 +72: Performance: 876.329 0.027 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 -72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.98 sec +72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (63 ms) +72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (63 ms total) +72: +72: [----------] Global test environment tear-down +72: [==========] 1 test from 1 test suite ran. (150 ms total) +72: [ PASSED ] 1 test. +72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.62 sec test 73 Start 73: MdrunMpiCoordinationBasicTestsTwoRanks @@ -230518,6 +230526,19 @@ 73: [----------] Global test environment set-up. 73: [----------] 1 test from BasicPropagators/PeriodicActionsTest 73: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 +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 +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 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 @@ -230528,11 +230549,6 @@ 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: -73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 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]: @@ -230540,14 +230556,6 @@ 73: determining the Verlet buffer size 73: 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: There were 3 notes 73: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 73: log). @@ -230563,23 +230571,22 @@ 73: 16 steps, 0.0 ps. 73: 73: Writing final coordinates. -73: Generated 1 of the 1 non-bonded parameter combinations 73: 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 0.8%. -73: The balanceable part of the MD step is 65%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.5%. +73: Average load imbalance: 1.5%. +73: The balanceable part of the MD step is 64%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.9%. 73: 73: 73: NOTE: 35 % 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: 0.008 0.004 196.2 +73: Time: 0.009 0.005 194.0 73: (ns/day) (hour/ns) -73: Performance: 350.991 0.068 +73: Performance: 312.427 0.077 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 @@ -230590,14 +230597,9 @@ 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]: -73: NVE simulation: will use the initial temperature of 68.810 K for -73: determining the Verlet buffer size -73: 73: 73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 73: @@ -230608,6 +230610,12 @@ 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: 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: 73: There were 3 notes 73: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -230622,29 +230630,43 @@ 73: 73: starting mdrun 'Argon' 73: 16 steps, 0.0 ps. -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 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 73: Writing final coordinates. 73: 73: 73: Dynamic load balancing report: -73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.2%. -73: The balanceable part of the MD step is 63%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.7%. +73: DLB was turned on during the run due to measured imbalance. +73: Average load imbalance: 4.0%. +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: 73: 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: 0.004 0.002 192.8 +73: Time: 0.005 0.003 193.1 73: (ns/day) (hour/ns) -73: Performance: 661.825 0.036 +73: Performance: 519.618 0.046 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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.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 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 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 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 10 time 0.010 Reading energy frame 11 time 0.011 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 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 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 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 +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 +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 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 @@ -230659,9 +230681,6 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 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]: @@ -230669,16 +230688,6 @@ 73: determining the Verlet buffer size 73: 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 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. @@ -230705,25 +230714,37 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 3.7%. -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: 2.1%. -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: 1.5%. +73: The balanceable part of the MD step is 63%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.0%. 73: 73: -73: NOTE: 42 % 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: 0.009 0.004 196.3 +73: Time: 0.004 0.002 192.3 73: (ns/day) (hour/ns) -73: Performance: 331.732 0.072 +73: Performance: 642.900 0.037 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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 +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 0.004 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/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +73: 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 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 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 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: 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 +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 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 @@ -230740,19 +230761,6 @@ 73: NVE simulation: will use the initial temperature of 68.810 K for 73: determining the Verlet buffer size 73: -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 -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). @@ -230781,22 +230789,22 @@ 73: 73: Dynamic load balancing report: 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 59%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.8%. +73: Average load imbalance: 1.7%. +73: The balanceable part of the MD step is 60%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.0%. 73: 73: 73: NOTE: 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: 0.004 0.002 193.3 +73: Time: 0.004 0.002 191.9 73: (ns/day) (hour/ns) -73: Performance: 654.860 0.037 +73: Performance: 656.220 0.037 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: 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]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -230808,9 +230816,6 @@ 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: 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]: @@ -230818,16 +230823,6 @@ 73: determining the Verlet buffer size 73: 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). 73: Other settings require a global communication frequency of 4. @@ -230837,6 +230832,19 @@ 73: 73: 73: There were 4 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 +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 73: log). 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) @@ -230855,18 +230863,18 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 3.1%. -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: 1.8%. +73: Average load imbalance: 1.7%. +73: The balanceable part of the MD step is 63%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.1%. 73: 73: -73: NOTE: 33 % 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: 0.004 0.006 64.9 +73: Time: 0.005 0.002 193.3 73: (ns/day) (hour/ns) -73: Performance: 237.930 0.101 +73: Performance: 589.954 0.041 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 @@ -230894,6 +230902,14 @@ 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). 73: Other settings require a global communication frequency of 4. @@ -230903,14 +230919,6 @@ 73: 73: 73: There were 4 notes -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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 73: log). 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) @@ -230929,29 +230937,29 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.5%. -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: 0.9%. +73: Average load imbalance: 1.6%. +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: 1.0%. 73: 73: -73: NOTE: 84 % 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: 0.017 0.011 151.9 +73: Time: 0.005 0.002 193.0 73: (ns/day) (hour/ns) -73: Performance: 130.165 0.184 +73: Performance: 612.415 0.039 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: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (108 ms) -73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (108 ms total) +73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (69 ms) +73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (69 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (269 ms total) +73: [==========] 1 test from 1 test suite ran. (158 ms total) 73: [ PASSED ] 1 test. -73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 1.03 sec +73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.68 sec test 74 Start 74: MdrunMpiCoordinationCouplingTestsOneRank @@ -230962,6 +230970,9 @@ 74: [----------] Global test environment set-up. 74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 +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_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -230979,6 +230990,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -230990,28 +231011,15 @@ 74: 74: Using 1 OpenMP thread 74: -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: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 97.0 +74: Time: 0.005 0.005 98.4 74: (ns/day) (hour/ns) -74: Performance: 376.841 0.064 +74: Performance: 304.152 0.079 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 @@ -231022,6 +231030,9 @@ 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]: @@ -231030,6 +231041,16 @@ 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 +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -231042,26 +231063,13 @@ 74: 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: 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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 693.839 0.035 +74: Performance: 824.822 0.029 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 @@ -231077,17 +231085,17 @@ 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 @@ -231119,9 +231127,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.006 97.2 +74: Time: 0.001 0.002 94.3 74: (ns/day) (hour/ns) -74: Performance: 244.857 0.098 +74: Performance: 975.704 0.025 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 @@ -231180,9 +231188,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 891.290 0.027 +74: Performance: 883.239 0.027 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: @@ -231241,9 +231249,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.8 +74: Time: 0.002 0.002 94.5 74: (ns/day) (hour/ns) -74: Performance: 944.442 0.025 +74: Performance: 813.709 0.029 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: @@ -231286,8 +231294,6 @@ 74: 74: 74: There were 4 notes -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (64 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -231304,10 +231310,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 95.3 74: (ns/day) (hour/ns) -74: Performance: 747.554 0.032 +74: Performance: 857.544 0.028 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (68 ms) +74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 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: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -231330,15 +231338,15 @@ 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_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: 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 @@ -231366,9 +231374,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.7 +74: Time: 0.004 0.004 96.3 74: (ns/day) (hour/ns) -74: Performance: 523.771 0.046 +74: Performance: 387.654 0.062 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 @@ -231397,6 +231405,10 @@ 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 @@ -231406,10 +231418,6 @@ 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: -74: There was 1 warning 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -231426,12 +231434,15 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.003 0.003 94.5 74: (ns/day) (hour/ns) -74: Performance: 787.498 0.030 +74: Performance: 474.695 0.051 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 +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_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 @@ -231449,9 +231460,6 @@ 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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -231488,9 +231496,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 94.1 +74: Time: 0.002 0.002 94.5 74: (ns/day) (hour/ns) -74: Performance: 864.523 0.028 +74: Performance: 722.990 0.033 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 @@ -231512,18 +231520,22 @@ 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_1_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: +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: There were 3 notes +74: +74: There was 1 warning +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 @@ -231531,10 +231543,6 @@ 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: -74: There was 1 warning 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -231551,25 +231559,15 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 94.4 +74: Time: 0.002 0.002 93.7 74: (ns/day) (hour/ns) -74: Performance: 784.489 0.031 +74: Performance: 754.235 0.032 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: 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_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 @@ -231598,6 +231596,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -231614,9 +231622,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.0 +74: Time: 0.018 0.018 99.1 74: (ns/day) (hour/ns) -74: Performance: 677.733 0.035 +74: Performance: 81.929 0.293 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: @@ -231641,16 +231649,6 @@ 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 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: 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]: @@ -231661,6 +231659,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -231677,13 +231685,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.7 +74: Time: 0.055 0.055 99.9 74: (ns/day) (hour/ns) -74: Performance: 735.769 0.033 -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (60 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 +74: Performance: 26.699 0.899 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 (419 ms) +74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 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 @@ -231697,6 +231705,7 @@ 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 68.8096 K 74: @@ -231707,7 +231716,6 @@ 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 @@ -231731,9 +231739,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 97.0 74: (ns/day) (hour/ns) -74: Performance: 692.279 0.035 +74: Performance: 823.389 0.029 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 @@ -231781,9 +231789,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 91.0 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 817.597 0.029 +74: Performance: 1053.273 0.023 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 @@ -231796,6 +231804,9 @@ 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 (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_2_input.mdp]: @@ -231803,23 +231814,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -74: log). -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 -74: -74: Non-default thread affinity set, disabling internal thread affinity -74: -74: Using 1 OpenMP thread -74: -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: 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 @@ -231829,26 +231823,27 @@ 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: 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: There were 3 notes +74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +74: log). +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 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: Non-default thread affinity set, disabling internal thread affinity 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +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: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.3 +74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 814.247 0.029 +74: Performance: 1097.754 0.022 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 @@ -231862,6 +231857,9 @@ 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_2_input.mdp]: @@ -231869,6 +231867,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -231886,9 +231894,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.1 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 833.978 0.029 +74: Performance: 990.290 0.024 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: @@ -231902,6 +231910,11 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 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]: @@ -231909,16 +231922,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -74: log). -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: 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 @@ -231926,6 +231929,11 @@ 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: +74: There were 3 notes +74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +74: log). +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 74: @@ -231939,9 +231947,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.001 0.002 95.0 74: (ns/day) (hour/ns) -74: Performance: 747.554 0.032 +74: Performance: 968.799 0.025 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: @@ -231965,6 +231973,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -231976,29 +231994,19 @@ 74: 74: Using 1 OpenMP thread 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: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.3 +74: Time: 0.174 0.174 99.9 74: (ns/day) (hour/ns) -74: Performance: 709.419 0.034 -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (61 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 +74: Performance: 8.429 2.847 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 (221 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232012,6 +232020,9 @@ 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: @@ -232022,9 +232033,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -232042,22 +232050,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 806.572 0.030 -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: Performance: 657.761 0.036 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 @@ -232068,9 +232063,22 @@ 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 +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -232088,13 +232096,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.003 92.3 74: (ns/day) (hour/ns) -74: Performance: 811.138 0.030 +74: Performance: 584.219 0.041 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 Generated 1 of the 1 non-bonded parameter combinations -74: +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_3_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 @@ -232104,18 +232111,9 @@ 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 (4) 74: +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_3_input.mdp]: @@ -232127,6 +232125,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -232144,12 +232152,15 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 677.808 0.035 +74: Performance: 1007.786 0.024 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 +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_3_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 @@ -232160,10 +232171,6 @@ 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: 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: @@ -232174,6 +232181,7 @@ 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). @@ -232201,22 +232209,11 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.6 +74: Time: 0.002 0.002 96.4 74: (ns/day) (hour/ns) -74: Performance: 794.096 0.030 +74: Performance: 804.886 0.030 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: -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 -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_3_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' @@ -232230,6 +232227,17 @@ 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_3_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_3_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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -232258,9 +232266,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 95.3 74: (ns/day) (hour/ns) -74: Performance: 817.923 0.029 +74: Performance: 883.493 0.027 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: @@ -232279,16 +232287,6 @@ 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_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 @@ -232298,6 +232296,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -232313,15 +232321,15 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (73 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.001 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 707.301 0.034 +74: Performance: 973.391 0.025 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 (62 ms) +74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 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 @@ -232363,7 +232371,6 @@ 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: -74: Generated 1 of the 1 non-bonded parameter combinations 74: Using 1 MPI process 74: 74: Non-default thread affinity set, disabling internal thread affinity @@ -232378,7 +232385,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 96.3 74: (ns/day) (hour/ns) -74: Performance: 653.852 0.037 +74: Performance: 637.215 0.038 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 @@ -232397,9 +232404,21 @@ 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: 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: There were 2 notes 74: 74: There was 1 warning @@ -232416,24 +232435,13 @@ 74: 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. -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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 784.389 0.031 +74: Performance: 690.108 0.035 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 @@ -232459,6 +232467,10 @@ 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 @@ -232468,10 +232480,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -232489,9 +232497,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.7 +74: Time: 0.002 0.002 95.0 74: (ns/day) (hour/ns) -74: Performance: 685.424 0.035 +74: Performance: 856.709 0.028 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 @@ -232514,18 +232522,23 @@ 74: you likely want to use the Parrinello-Rahman barostat. 74: 74: Generated 1 of the 1 non-bonded parameter combinations -74: Number of degrees of freedom in T-Coupling group System is 33.00 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: There were 2 notes +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: There was 1 warning +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -232539,33 +232552,15 @@ 74: 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. -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: 0.002 0.002 95.7 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 677.212 0.035 +74: Performance: 766.529 0.031 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: 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_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232585,11 +232580,24 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -232607,9 +232615,11 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 624.174 0.038 +74: Performance: 718.269 0.033 +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: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' @@ -232623,8 +232633,6 @@ 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: 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: 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 @@ -232664,15 +232672,15 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (78 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 94.8 74: (ns/day) (hour/ns) -74: Performance: 888.718 0.027 +74: Performance: 781.206 0.031 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 (74 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232718,7 +232726,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 632.569 0.038 +74: Performance: 610.262 0.039 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 @@ -232734,8 +232742,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: 74: There were 2 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -232748,14 +232754,8 @@ 74: 74: Using 1 OpenMP thread 74: -74: starting mdrun 'Argon' -74: 16 steps, 0.0 ps. -74: -74: Writing final coordinates. 74: -74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.7 -74: (ns/day) (hour/ns) +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: @@ -232764,7 +232764,15 @@ 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: Performance: 739.123 0.032 +74: starting mdrun 'Argon' +74: 16 steps, 0.0 ps. +74: +74: Writing final coordinates. +74: +74: Core t (s) Wall t (s) (%) +74: Time: 0.002 0.002 95.9 +74: (ns/day) (hour/ns) +74: Performance: 904.374 0.027 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 @@ -232780,6 +232788,9 @@ 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: @@ -232790,9 +232801,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -232810,12 +232818,15 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 927.242 0.026 +74: Performance: 733.491 0.033 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 +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_5_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 @@ -232826,9 +232837,6 @@ 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: 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 @@ -232859,9 +232867,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.6 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 762.450 0.031 +74: Performance: 778.147 0.031 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: @@ -232878,6 +232886,7 @@ 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: @@ -232888,7 +232897,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -232908,11 +232916,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.3 +74: Time: 0.002 0.002 94.9 74: (ns/day) (hour/ns) -74: Performance: 861.140 0.028 +74: Performance: 754.235 0.032 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_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232924,9 +232935,6 @@ 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: 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 @@ -232957,16 +232965,27 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.4 +74: Time: 0.002 0.002 94.8 74: (ns/day) (hour/ns) -74: Performance: 712.949 0.034 +74: Performance: 759.255 0.032 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (60 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (63 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 +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 +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_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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -232978,17 +232997,6 @@ 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_6_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_6_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: 74: There were 2 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -233003,16 +233011,13 @@ 74: 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: 0.003 0.003 96.7 +74: Time: 0.003 0.003 97.0 74: (ns/day) (hour/ns) -74: Performance: 545.137 0.044 +74: Performance: 539.835 0.044 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 @@ -233023,6 +233028,10 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233032,10 +233041,9 @@ 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: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -233053,18 +233061,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 98.0 +74: Time: 0.002 0.002 96.5 74: (ns/day) (hour/ns) -74: Performance: 352.437 0.068 +74: Performance: 649.304 0.037 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 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: +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_6_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 @@ -233075,6 +233077,16 @@ 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: There were 2 notes +74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +74: log). +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 @@ -233082,10 +233094,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -74: log). 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: @@ -233101,9 +233109,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 94.5 +74: Time: 0.005 0.005 96.3 74: (ns/day) (hour/ns) -74: Performance: 978.960 0.025 +74: Performance: 288.013 0.083 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 @@ -233150,9 +233158,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.0 +74: Time: 0.002 0.002 95.4 74: (ns/day) (hour/ns) -74: Performance: 673.583 0.036 +74: Performance: 791.545 0.030 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: @@ -233169,7 +233177,6 @@ 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: @@ -233179,9 +233186,10 @@ 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: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -233197,24 +233205,11 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -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: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.2 +74: Time: 0.002 0.002 94.3 74: (ns/day) (hour/ns) -74: Performance: 643.606 0.037 +74: Performance: 807.206 0.030 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: @@ -233228,8 +233223,21 @@ 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: +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 2 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -233246,28 +233254,15 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (72 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 739.478 0.032 +74: Performance: 774.625 0.031 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: 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (69 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -233288,6 +233283,19 @@ 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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: 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -233302,9 +233310,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.003 0.003 96.7 74: (ns/day) (hour/ns) -74: Performance: 663.571 0.036 +74: Performance: 532.095 0.045 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 @@ -233322,7 +233330,6 @@ 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: @@ -233333,6 +233340,7 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -233352,9 +233360,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.3 +74: Time: 0.001 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 933.989 0.026 +74: Performance: 940.262 0.026 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 @@ -233374,6 +233382,7 @@ 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: @@ -233384,7 +233393,6 @@ 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). @@ -233412,12 +233420,15 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.3 +74: Time: 0.002 0.002 94.8 74: (ns/day) (hour/ns) -74: Performance: 767.867 0.031 +74: Performance: 819.773 0.029 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 +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_7_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 @@ -233432,9 +233443,7 @@ 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_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: @@ -233445,7 +233454,6 @@ 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). @@ -233473,11 +233481,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.3 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 878.078 0.027 +74: Performance: 857.902 0.028 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: 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_7_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -233493,9 +233504,6 @@ 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_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 @@ -233534,9 +233542,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 84.9 +74: Time: 0.002 0.002 95.3 74: (ns/day) (hour/ns) -74: Performance: 900.408 0.027 +74: Performance: 836.810 0.029 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: @@ -233557,7 +233565,6 @@ 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: @@ -233568,6 +233575,7 @@ 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). @@ -233593,28 +233601,15 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (58 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 -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: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 91.0 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 819.991 0.029 +74: Performance: 705.035 0.034 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 (73 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -233637,8 +233632,21 @@ 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: +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: +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 @@ -233659,23 +233667,11 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 94.8 +74: Time: 0.002 0.002 96.3 74: (ns/day) (hour/ns) -74: Performance: 672.554 0.036 +74: Performance: 658.394 0.036 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_8_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 @@ -233697,8 +233693,20 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: +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: +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 @@ -233719,9 +233727,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 740.901 0.032 +74: Performance: 798.522 0.030 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 @@ -233749,6 +233757,11 @@ 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: There was 1 warning 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233759,11 +233772,6 @@ 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 3 notes -74: -74: There was 1 warning 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -233781,9 +233789,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 94.9 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 780.711 0.031 +74: Performance: 838.518 0.029 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 @@ -233844,9 +233852,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.3 +74: Time: 0.002 0.002 94.9 74: (ns/day) (hour/ns) -74: Performance: 1038.361 0.023 +74: Performance: 864.645 0.028 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: @@ -233875,6 +233883,11 @@ 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: There was 1 warning 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233885,11 +233898,6 @@ 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 3 notes -74: -74: There was 1 warning 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -233905,14 +233913,16 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 95.4 74: (ns/day) (hour/ns) -74: Performance: 609.537 0.039 +74: Performance: 817.706 0.029 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: 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_8_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -233936,8 +233946,11 @@ 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: +74: There were 3 notes 74: -74: Excluding 1 bonded neighbours molecule type 'Argon' +74: There was 1 warning 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233948,11 +233961,6 @@ 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 3 notes -74: -74: There was 1 warning 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -233968,28 +233976,15 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (71 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.7 +74: Time: 0.002 0.002 95.6 74: (ns/day) (hour/ns) -74: Performance: 666.947 0.036 +74: Performance: 891.032 0.027 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: 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (61 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234004,8 +233999,21 @@ 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: +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -234024,9 +234032,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 95.9 74: (ns/day) (hour/ns) -74: Performance: 676.319 0.035 +74: Performance: 698.480 0.034 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 @@ -234044,6 +234052,16 @@ 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: There were 3 notes @@ -234061,22 +234079,12 @@ 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 60.8 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 634.786 0.038 +74: Performance: 758.134 0.032 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 @@ -234093,6 +234101,9 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: There were 3 notes 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' @@ -234106,9 +234117,6 @@ 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 3 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -234126,12 +234134,15 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.2 +74: Time: 0.002 0.002 95.4 74: (ns/day) (hour/ns) -74: Performance: 819.773 0.029 +74: Performance: 927.800 0.026 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: 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 @@ -234146,9 +234157,6 @@ 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: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -234179,11 +234187,24 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.006 98.5 +74: Time: 0.002 0.002 95.2 74: (ns/day) (hour/ns) -74: Performance: 233.312 0.103 +74: Performance: 749.920 0.032 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: 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_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234205,19 +234226,6 @@ 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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: 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -234232,9 +234240,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 666.875 0.036 +74: Performance: 737.178 0.033 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: @@ -234255,6 +234263,9 @@ 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 3 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -234265,11 +234276,6 @@ 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (66 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 3 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -234285,13 +234291,18 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (64 ms) +74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.1 +74: Time: 0.004 0.004 97.5 74: (ns/day) (hour/ns) -74: Performance: 861.742 0.028 +74: Performance: 369.252 0.065 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: 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_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234306,11 +234317,9 @@ 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: 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: @@ -234318,10 +234327,9 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -234339,9 +234347,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.1 +74: Time: 0.003 0.003 97.1 74: (ns/day) (hour/ns) -74: Performance: 633.024 0.038 +74: Performance: 556.412 0.043 +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_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234356,9 +234367,19 @@ 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: +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: 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -234372,29 +234393,19 @@ 74: 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: 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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.005 0.005 97.7 74: (ns/day) (hour/ns) -74: Performance: 771.811 0.031 +74: Performance: 299.000 0.080 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 +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_10_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 @@ -234410,11 +234421,6 @@ 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 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: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -234423,6 +234429,8 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: There were 3 notes +74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -234441,9 +234449,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.5 +74: Time: 0.002 0.002 95.8 74: (ns/day) (hour/ns) -74: Performance: 902.519 0.027 +74: Performance: 788.203 0.030 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 @@ -234461,10 +234469,10 @@ 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: 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -234474,17 +234482,12 @@ 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: 74: There were 3 notes +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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: 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -234499,11 +234502,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.7 +74: Time: 0.002 0.002 95.1 74: (ns/day) (hour/ns) -74: Performance: 757.109 0.032 +74: Performance: 772.198 0.031 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: 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_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234521,6 +234527,8 @@ 74: 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: 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 @@ -234547,11 +234555,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.006 0.006 98.3 74: (ns/day) (hour/ns) -74: Performance: 823.829 0.029 +74: Performance: 255.987 0.094 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: 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_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234567,9 +234578,9 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: Excluding 1 bonded neighbours molecule type 'Argon' +74: There were 3 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -234580,9 +234591,6 @@ 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 3 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -234594,17 +234602,17 @@ 74: 74: Using 1 OpenMP thread 74: -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (78 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 94.9 +74: Time: 0.002 0.002 96.0 74: (ns/day) (hour/ns) -74: Performance: 814.355 0.029 +74: Performance: 722.142 0.033 +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (70 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: Generated 1 of the 1 non-bonded parameter combinations @@ -234648,24 +234656,11 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -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: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.004 0.004 97.9 74: (ns/day) (hour/ns) -74: Performance: 718.604 0.033 +74: Performance: 351.251 0.068 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 @@ -234676,9 +234671,22 @@ 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: +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: There were 2 notes +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -234696,9 +234704,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.5 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 918.806 0.026 +74: Performance: 862.466 0.028 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 @@ -234752,9 +234760,9 @@ 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 96.1 74: (ns/day) (hour/ns) -74: Performance: 1099.910 0.022 +74: Performance: 1023.695 0.023 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 @@ -234768,6 +234776,17 @@ 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: 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: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' @@ -234781,17 +234800,6 @@ 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_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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -234809,11 +234817,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.3 +74: Time: 0.004 0.004 97.9 74: (ns/day) (hour/ns) -74: Performance: 758.787 0.032 +74: Performance: 398.718 0.060 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: 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 @@ -234825,9 +234836,6 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -234866,11 +234874,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.8 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 848.567 0.028 +74: Performance: 846.352 0.028 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: 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 @@ -234884,6 +234895,16 @@ 74: 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: +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. @@ -234910,25 +234931,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.3 +74: Time: 0.002 0.002 96.7 74: (ns/day) (hour/ns) -74: Performance: 881.849 0.027 +74: Performance: 928.919 0.026 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: 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (59 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (62 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]: @@ -234953,13 +234961,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -74: log). -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: 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 @@ -234969,6 +234970,13 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +74: log). +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 @@ -234983,9 +234991,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 609.356 0.039 +74: Performance: 597.072 0.040 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 @@ -235004,8 +235012,21 @@ 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: 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: There were 2 notes 74: 74: There was 1 warning @@ -235026,22 +235047,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.1 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 793.175 0.030 -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: Performance: 879.206 0.027 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 @@ -235062,11 +235070,24 @@ 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: 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: There were 2 notes 74: 74: There was 1 warning +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -235080,42 +235101,16 @@ 74: 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: 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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.5 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 744.573 0.032 +74: Performance: 1024.546 0.023 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 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -235134,8 +235129,21 @@ 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: 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: There were 2 notes 74: 74: There was 1 warning @@ -235156,11 +235164,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.5 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 768.729 0.031 +74: Performance: 985.380 0.024 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 @@ -235180,9 +235191,16 @@ 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: 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: There were 2 notes @@ -235202,25 +235220,14 @@ 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.5 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 716.932 0.033 +74: Performance: 830.045 0.029 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: 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 @@ -235240,6 +235247,7 @@ 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: @@ -235274,16 +235282,27 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.0 +74: Time: 0.002 0.002 96.8 74: (ns/day) (hour/ns) -74: Performance: 760.755 0.032 +74: Performance: 786.794 0.031 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 (76 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (64 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]: +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_13_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: @@ -235295,17 +235314,6 @@ 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_13_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_13_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: 74: There were 2 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -235324,9 +235332,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.6 +74: Time: 0.002 0.002 97.1 74: (ns/day) (hour/ns) -74: Performance: 652.467 0.037 +74: Performance: 626.204 0.038 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 @@ -235337,9 +235345,22 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_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 +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -235355,24 +235376,11 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -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: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 827.814 0.029 +74: Performance: 684.054 0.035 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 @@ -235388,6 +235396,7 @@ 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: @@ -235398,7 +235407,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -235418,9 +235426,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 94.4 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 892.064 0.027 +74: Performance: 901.990 0.027 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 @@ -235435,8 +235443,20 @@ 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: +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 2 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -235455,11 +235475,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 95.7 +74: Time: 0.007 0.007 98.9 74: (ns/day) (hour/ns) -74: Performance: 950.709 0.025 +74: Performance: 197.480 0.122 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: Excluding 1 bonded neighbours molecule type 'Argon' 74: @@ -235483,19 +235504,6 @@ 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: 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: There were 2 notes @@ -235516,11 +235524,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.3 +74: Time: 0.002 0.002 96.2 74: (ns/day) (hour/ns) -74: Performance: 775.893 0.031 +74: Performance: 792.563 0.030 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: 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_13_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235532,20 +235543,17 @@ 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: 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: 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: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -235563,29 +235571,19 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (60 ms) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 697.452 0.034 +74: Performance: 741.347 0.032 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 (74 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 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_14_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 @@ -235595,6 +235593,8 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 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]: @@ -235602,6 +235602,14 @@ 74: determining the Verlet buffer size 74: 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -235619,9 +235627,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.2 +74: Time: 0.002 0.002 98.4 74: (ns/day) (hour/ns) -74: Performance: 589.643 0.041 +74: Performance: 612.142 0.039 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 @@ -235635,6 +235643,14 @@ 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: There were 3 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: @@ -235645,14 +235661,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -235669,9 +235677,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.2 +74: Time: 0.002 0.002 98.0 74: (ns/day) (hour/ns) -74: Performance: 661.008 0.036 +74: Performance: 639.265 0.038 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 @@ -235703,6 +235711,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -235719,22 +235737,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.1 +74: Time: 0.002 0.002 97.7 74: (ns/day) (hour/ns) -74: Performance: 766.338 0.031 +74: Performance: 707.058 0.034 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 -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_14_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 @@ -235748,13 +235756,13 @@ 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 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: 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 @@ -235763,8 +235771,6 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data -74: 74: 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. @@ -235774,6 +235780,8 @@ 74: 74: 74: There were 4 notes +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -235790,24 +235798,11 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.3 +74: Time: 0.002 0.002 98.1 74: (ns/day) (hour/ns) -74: Performance: 577.917 0.042 +74: Performance: 679.827 0.035 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: 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_14_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235819,6 +235814,9 @@ 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_14_input.mdp]: @@ -235835,6 +235833,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -235851,11 +235859,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.7 +74: Time: 0.002 0.002 97.8 74: (ns/day) (hour/ns) -74: Performance: 579.711 0.041 +74: Performance: 630.433 0.038 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: 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_14_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235867,9 +235878,6 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: @@ -235878,8 +235886,6 @@ 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: -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]: @@ -235887,6 +235893,8 @@ 74: determining the Verlet buffer size 74: 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. @@ -235910,16 +235918,15 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (67 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.002 0.002 98.0 74: (ns/day) (hour/ns) -74: Performance: 754.790 0.032 +74: Performance: 689.953 0.035 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 (64 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235938,15 +235945,20 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -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: 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: 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 @@ -235956,10 +235968,6 @@ 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: -74: There was 1 warning 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -235976,22 +235984,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.007 0.007 99.3 +74: Time: 0.004 0.004 98.0 74: (ns/day) (hour/ns) -74: Performance: 197.880 0.121 -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: Performance: 330.504 0.073 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 @@ -236010,6 +236005,9 @@ 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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -236017,6 +236015,16 @@ 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: 74: There was 1 warning @@ -236036,9 +236044,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.002 0.002 97.9 74: (ns/day) (hour/ns) -74: Performance: 591.739 0.041 +74: Performance: 678.554 0.035 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 Generated 1 of the 1 non-bonded parameter combinations @@ -236098,12 +236106,25 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.002 0.002 97.8 74: (ns/day) (hour/ns) -74: Performance: 744.303 0.032 +74: Performance: 678.629 0.035 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 +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 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_15_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 @@ -236122,19 +236143,6 @@ 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: -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: 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]: @@ -236161,24 +236169,11 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.8 +74: Time: 0.002 0.002 98.1 74: (ns/day) (hour/ns) -74: Performance: 563.899 0.043 +74: Performance: 728.117 0.033 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: 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_15_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236218,17 +236213,43 @@ 74: 74: Using 1 OpenMP thread 74: +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: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.0 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 601.620 0.040 +74: Performance: 610.867 0.039 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: 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_15_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236270,28 +236291,20 @@ 74: 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: 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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.7 +74: Time: 0.006 0.006 98.8 74: (ns/day) (hour/ns) -74: Performance: 728.978 0.033 +74: Performance: 234.003 0.103 +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (75 ms) +74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 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: 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_16_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236302,12 +236315,7 @@ 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 (1) 74: -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (75 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 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: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -236337,9 +236345,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.0 +74: Time: 0.009 0.009 99.1 74: (ns/day) (hour/ns) -74: Performance: 522.040 0.046 +74: Performance: 157.471 0.152 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 @@ -236353,6 +236361,7 @@ 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: @@ -236363,7 +236372,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -236383,9 +236391,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.002 0.002 96.8 74: (ns/day) (hour/ns) -74: Performance: 792.461 0.030 +74: Performance: 743.674 0.032 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 @@ -236398,8 +236406,21 @@ 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: 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). 74: Other settings require a global communication frequency of 2. @@ -236424,24 +236445,11 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -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: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 95.9 +74: Time: 0.002 0.002 96.1 74: (ns/day) (hour/ns) -74: Performance: 767.484 0.031 +74: Performance: 769.689 0.031 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 @@ -236455,17 +236463,6 @@ 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: 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: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' @@ -236479,6 +236476,17 @@ 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: 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -236496,22 +236504,11 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.0 +74: Time: 0.002 0.003 97.1 74: (ns/day) (hour/ns) -74: Performance: 575.703 0.042 +74: Performance: 579.821 0.041 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: -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 -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_16_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' @@ -236525,6 +236522,17 @@ 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_16_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_16_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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -236553,9 +236561,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.015 0.015 99.3 74: (ns/day) (hour/ns) -74: Performance: 664.215 0.036 +74: Performance: 96.605 0.248 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 @@ -236610,12 +236618,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.002 0.002 97.5 74: (ns/day) (hour/ns) -74: Performance: 731.662 0.033 +74: Performance: 682.085 0.035 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 (65 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (120 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 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]: @@ -236636,19 +236644,6 @@ 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' -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: There were 2 notes 74: @@ -236664,15 +236659,6 @@ 74: 74: Using 1 OpenMP thread 74: -74: starting mdrun 'Argon' -74: 16 steps, 0.0 ps. -74: -74: Writing final coordinates. -74: -74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.1 -74: (ns/day) (hour/ns) -74: Performance: 512.315 0.047 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' @@ -236686,6 +236672,15 @@ 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: starting mdrun 'Argon' +74: 16 steps, 0.0 ps. +74: +74: Writing final coordinates. +74: +74: Core t (s) Wall t (s) (%) +74: Time: 0.003 0.003 97.9 +74: (ns/day) (hour/ns) +74: Performance: 544.896 0.044 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 @@ -236704,6 +236699,19 @@ 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: +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: There were 2 notes @@ -236726,9 +236734,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.4 +74: Time: 0.002 0.002 96.7 74: (ns/day) (hour/ns) -74: Performance: 631.532 0.038 +74: Performance: 624.300 0.038 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 @@ -236749,6 +236757,7 @@ 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' @@ -236762,7 +236771,6 @@ 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: @@ -236782,24 +236790,11 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -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: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.002 0.002 97.0 74: (ns/day) (hour/ns) -74: Performance: 721.212 0.033 +74: Performance: 662.358 0.036 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 @@ -236821,6 +236816,19 @@ 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: +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: There were 2 notes @@ -236843,11 +236851,24 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.5 +74: Time: 0.108 0.108 99.9 74: (ns/day) (hour/ns) -74: Performance: 693.136 0.035 +74: Performance: 13.617 1.763 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: 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_17_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236875,19 +236896,6 @@ 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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: 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -236904,7 +236912,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.002 97.3 74: (ns/day) (hour/ns) -74: Performance: 621.780 0.039 +74: Performance: 663.500 0.036 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: @@ -236926,6 +236934,14 @@ 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: +74: There were 2 notes +74: +74: There was 1 warning +74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +74: log). +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: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' @@ -236939,14 +236955,6 @@ 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: -74: There was 1 warning -74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -74: log). -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: 74: Using 1 MPI process @@ -236959,15 +236967,15 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (77 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.007 0.007 98.9 74: (ns/day) (hour/ns) -74: Performance: 600.214 0.040 +74: Performance: 201.392 0.119 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 (200 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236984,16 +236992,6 @@ 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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: -74: Using 1 MPI process -74: -74: Non-default thread affinity set, disabling internal thread affinity -74: -74: Using 1 OpenMP thread -74: -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' @@ -237007,13 +237005,23 @@ 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 +74: +74: Using 1 MPI process +74: +74: Non-default thread affinity set, disabling internal thread affinity +74: +74: Using 1 OpenMP thread +74: +74: starting mdrun 'Argon' +74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.011 99.2 +74: Time: 0.006 0.007 98.1 74: (ns/day) (hour/ns) -74: Performance: 131.213 0.183 +74: Performance: 222.019 0.108 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 @@ -237027,6 +237035,7 @@ 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: @@ -237037,7 +237046,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -237057,9 +237065,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.8 +74: Time: 0.002 0.002 97.3 74: (ns/day) (hour/ns) -74: Performance: 604.869 0.040 +74: Performance: 631.985 0.038 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 @@ -237075,6 +237083,7 @@ 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: @@ -237085,7 +237094,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -237105,9 +237113,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.7 +74: Time: 0.003 0.003 98.0 74: (ns/day) (hour/ns) -74: Performance: 602.857 0.040 +74: Performance: 467.101 0.051 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 @@ -237124,6 +237132,7 @@ 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: @@ -237134,7 +237143,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -237154,9 +237162,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.3 +74: Time: 0.002 0.002 97.5 74: (ns/day) (hour/ns) -74: Performance: 563.280 0.043 +74: Performance: 658.042 0.036 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: @@ -237201,26 +237209,14 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -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: Core t (s) Wall t (s) (%) -74: Time: 0.007 0.007 98.6 +74: Time: 0.002 0.003 97.7 74: (ns/day) (hour/ns) -74: Performance: 205.223 0.117 +74: Performance: 583.169 0.041 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: 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_18_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237232,6 +237228,18 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: +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: There were 2 notes @@ -237248,17 +237256,17 @@ 74: 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (129 ms) +74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 94.7 +74: Time: 0.002 0.002 97.2 74: (ns/day) (hour/ns) -74: Performance: 667.743 0.036 +74: Performance: 655.801 0.037 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 (89 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237272,6 +237280,7 @@ 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: @@ -237282,7 +237291,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -237302,9 +237310,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 98.1 +74: Time: 0.003 0.003 98.0 74: (ns/day) (hour/ns) -74: Performance: 393.522 0.061 +74: Performance: 510.575 0.047 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 @@ -237318,6 +237326,7 @@ 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: @@ -237328,7 +237337,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -237348,25 +237356,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.2 +74: Time: 0.003 0.003 97.7 74: (ns/day) (hour/ns) -74: Performance: 533.939 0.045 +74: Performance: 529.898 0.045 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 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_19_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 @@ -237376,8 +237371,19 @@ 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 (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: 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: 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. @@ -237387,6 +237393,8 @@ 74: 74: 74: There were 3 notes +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -237404,9 +237412,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 97.1 +74: Time: 0.003 0.003 97.2 74: (ns/day) (hour/ns) -74: Performance: 577.105 0.042 +74: Performance: 570.637 0.042 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 @@ -237420,22 +237428,12 @@ 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: 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: 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: 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: @@ -237444,6 +237442,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -237459,26 +237467,16 @@ 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. -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: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.9 +74: Time: 0.003 0.003 97.7 74: (ns/day) (hour/ns) -74: Performance: 479.274 0.050 +74: Performance: 550.200 0.044 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: 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_19_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237492,6 +237490,16 @@ 74: 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: +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_19_input.mdp]: 74: COM removal frequency is set to (5). 74: Other settings require a global communication frequency of 2. @@ -237518,9 +237526,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.3 +74: Time: 0.003 0.003 97.9 74: (ns/day) (hour/ns) -74: Performance: 630.111 0.038 +74: Performance: 514.584 0.047 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: @@ -237537,13 +237545,13 @@ 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: 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: @@ -237571,17 +237579,17 @@ 74: 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (86 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.8 +74: Time: 0.002 0.003 97.7 74: (ns/day) (hour/ns) -74: Performance: 548.144 0.044 +74: Performance: 587.507 0.041 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 (130 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]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237596,6 +237604,13 @@ 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 +74: nstpcouple must be equal. Both have been reset to +74: min(nsttcouple,nstpcouple) = 2 +74: +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: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237606,13 +237621,6 @@ 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 -74: min(nsttcouple,nstpcouple) = 2 -74: -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: 74: There were 3 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). @@ -237631,9 +237639,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 96.9 +74: Time: 0.004 0.004 98.0 74: (ns/day) (hour/ns) -74: Performance: 356.165 0.067 +74: Performance: 332.538 0.072 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 @@ -237683,12 +237691,25 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.5 +74: Time: 0.003 0.003 97.7 74: (ns/day) (hour/ns) -74: Performance: 479.797 0.050 +74: Performance: 422.943 0.057 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 +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: 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_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 @@ -237698,9 +237719,6 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_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: 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 @@ -237721,16 +237739,6 @@ 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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: -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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -237745,9 +237753,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.5 +74: Time: 0.003 0.004 97.7 74: (ns/day) (hour/ns) -74: Performance: 494.668 0.049 +74: Performance: 416.425 0.058 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 Generated 1 of the 1 non-bonded parameter combinations @@ -237808,9 +237816,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 97.4 +74: Time: 0.003 0.004 97.5 74: (ns/day) (hour/ns) -74: Performance: 407.124 0.059 +74: Performance: 416.144 0.058 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: @@ -237824,6 +237832,9 @@ 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 @@ -237832,19 +237843,6 @@ 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: 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 @@ -237854,6 +237852,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -237871,11 +237879,24 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.8 +74: Time: 0.003 0.004 97.9 74: (ns/day) (hour/ns) -74: Performance: 431.324 0.056 +74: Performance: 417.809 0.057 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: 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_20_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237917,29 +237938,16 @@ 74: 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: 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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 97.1 +74: Time: 0.003 0.003 98.1 74: (ns/day) (hour/ns) -74: Performance: 375.554 0.064 +74: Performance: 530.263 0.045 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 (78 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (119 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]: @@ -237984,9 +237992,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 98.1 +74: Time: 0.003 0.003 97.4 74: (ns/day) (hour/ns) -74: Performance: 373.369 0.064 +74: Performance: 457.628 0.052 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 @@ -238030,12 +238038,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.2 +74: Time: 0.003 0.003 95.4 74: (ns/day) (hour/ns) -74: Performance: 520.584 0.046 +74: Performance: 537.011 0.045 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 +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_21_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 @@ -238045,11 +238054,10 @@ 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 (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: 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 @@ -238058,9 +238066,9 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: There were 2 notes -74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 74: log). 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) @@ -238078,12 +238086,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 96.7 +74: Time: 0.002 0.002 97.3 74: (ns/day) (hour/ns) -74: Performance: 562.509 0.043 +74: Performance: 624.933 0.038 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 +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_21_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 @@ -238094,7 +238103,19 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: +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: There were 2 notes 74: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -238110,26 +238131,13 @@ 74: 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: 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: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.003 0.003 97.9 74: (ns/day) (hour/ns) -74: Performance: 598.000 0.040 +74: Performance: 537.949 0.045 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: @@ -238178,9 +238186,10 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.003 97.2 74: (ns/day) (hour/ns) -74: Performance: 515.617 0.047 +74: Performance: 460.330 0.052 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: 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_21_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238192,7 +238201,6 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -238221,22 +238229,22 @@ 74: 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (345 ms) 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.1 +74: Time: 0.003 0.003 97.6 74: (ns/day) (hour/ns) -74: Performance: 159.783 0.150 +74: Performance: 465.477 0.052 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 (75 ms) -74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (1573 ms total) +74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (2637 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 22 tests from 1 test suite ran. (1678 ms total) +74: [==========] 22 tests from 1 test suite ran. (2729 ms total) 74: [ PASSED ] 22 tests. -74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 2.36 sec +74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 3.23 sec test 75 Start 75: MdrunMpiCoordinationCouplingTestsTwoRanks @@ -238257,6 +238265,9 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -238265,12 +238276,6 @@ 75: 75: 75: There were 3 notes -75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -75: log). -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: 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: @@ -238281,6 +238286,9 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: log). +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 75: @@ -238295,19 +238303,33 @@ 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 63%, 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: 6.1%. +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: 3.8%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 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: 0.008 0.004 195.3 +75: Time: 0.009 0.005 193.2 75: (ns/day) (hour/ns) -75: Performance: 371.837 0.065 +75: Performance: 317.810 0.076 +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: +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_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238326,25 +238348,10 @@ 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: -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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Can not increase nstlist because an NVE ensemble is used +75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes 75: 75: Non-default thread affinity set, disabling internal thread affinity @@ -238358,22 +238365,35 @@ 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: 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: 0.8%. +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 59%, 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: 34 % 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: 0.004 0.002 192.5 +75: Time: 0.004 0.002 191.7 75: (ns/day) (hour/ns) -75: Performance: 679.640 0.035 +75: Performance: 674.505 0.036 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 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 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/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 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 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 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 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 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 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 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: 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 +75: your simulation. +75: +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_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: @@ -238386,16 +238406,6 @@ 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 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 -75: your simulation. -75: -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -75: Setting nstcalcenergy (100) equal to nstenergy (4) -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_0_input.mdp]: @@ -238424,29 +238434,29 @@ 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_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 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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: 1.8%. -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: 0.9%. +75: Average load imbalance: 2.3%. +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: 1.3%. 75: 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: 0.004 0.002 191.8 +75: Time: 0.004 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 721.930 0.033 +75: Performance: 778.590 0.031 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 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 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 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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 @@ -238457,9 +238467,6 @@ 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 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]: @@ -238476,9 +238483,9 @@ 75: 75: 75: There were 4 notes -75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -75: log). -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: 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: @@ -238489,6 +238496,9 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: log). +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 75: @@ -238500,39 +238510,26 @@ 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_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: 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 53%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.2%. +75: Average load imbalance: 2.5%. +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: 1.3%. 75: 75: -75: NOTE: 66 % 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: 0.014 0.010 150.4 +75: Time: 0.004 0.002 192.1 75: (ns/day) (hour/ns) -75: Performance: 152.810 0.157 -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: Performance: 723.626 0.033 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: 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: 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 @@ -238544,6 +238541,9 @@ 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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -238560,6 +238560,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -238580,18 +238590,18 @@ 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 54%, 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: 2.4%. +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: 1.2%. 75: 75: -75: NOTE: 36 % 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: 0.004 0.002 190.4 +75: Time: 0.004 0.002 192.8 75: (ns/day) (hour/ns) -75: Performance: 723.626 0.033 +75: Performance: 703.264 0.034 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: @@ -238608,6 +238618,12 @@ 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: @@ -238618,12 +238634,6 @@ 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). @@ -238646,30 +238656,42 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (93 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 -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: 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: 2.1%. -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: 1.1%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 9.4%. +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: 4.9%. +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: 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: 0.004 0.002 192.1 +75: Time: 0.004 0.002 192.5 75: (ns/day) (hour/ns) -75: Performance: 675.948 0.036 +75: Performance: 689.953 0.035 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 (71 ms) +75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 +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: +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: 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 @@ -238688,7 +238710,6 @@ 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: 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]: @@ -238696,6 +238717,8 @@ 75: determining the Verlet buffer size 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: There were 3 notes 75: 75: There was 1 warning @@ -238712,35 +238735,36 @@ 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. 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: 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: 1.3%. -75: The balanceable part of the MD step is 12%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.2%. +75: Average load imbalance: 1.2%. +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: 0.7%. 75: 75: -75: NOTE: 7 % 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: 0.022 0.011 198.3 +75: Time: 0.005 0.003 187.7 75: (ns/day) (hour/ns) -75: Performance: 132.247 0.181 +75: Performance: 539.150 0.045 +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: +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_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238781,42 +238805,43 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -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: -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: 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: 1.2%. -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: 0.8%. +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 55%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.3%. +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: 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: 0.005 0.003 192.5 +75: Time: 0.004 0.002 192.7 75: (ns/day) (hour/ns) -75: Performance: 586.109 0.041 -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: 649.030 0.037 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 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 2 time 0.002 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 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 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: 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_1.edr as single precision energy file +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 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 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 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 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 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 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: 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 @@ -238834,9 +238859,6 @@ 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]: @@ -238844,16 +238866,6 @@ 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 -75: -75: This run will generate roughly 0 Mb of data -75: 75: There were 3 notes 75: 75: There was 1 warning @@ -238871,27 +238883,40 @@ 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_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 +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 59%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. -75: +75: Average load imbalance: 3.1%. +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: 1.8%. 75: -75: NOTE: 84 % of the run time was spent communicating energies, +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 +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: 0.019 0.010 195.8 +75: Time: 0.004 0.002 191.4 75: (ns/day) (hour/ns) -75: Performance: 153.909 0.156 +75: Performance: 737.707 0.033 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 +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: 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 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 @@ -238910,9 +238935,6 @@ 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]: @@ -238923,16 +238945,6 @@ 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 -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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -238950,26 +238962,24 @@ 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: 7.0%. +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: 3.7%. +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: 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: 0.004 0.002 190.5 +75: Time: 0.004 0.002 191.3 75: (ns/day) (hour/ns) -75: Performance: 709.011 0.034 +75: Performance: 679.640 0.035 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: 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_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238996,6 +239006,13 @@ 75: determining the Verlet buffer size 75: 75: +75: There were 3 notes +75: +75: There was 1 warning +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 @@ -239005,10 +239022,6 @@ 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: There were 3 notes -75: -75: There was 1 warning 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -239027,35 +239040,22 @@ 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: Average load imbalance: 2.4%. 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: 0.9%. +75: Part of the total run time spent waiting due to load imbalance: 1.4%. 75: 75: -75: NOTE: 36 % 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: 0.004 0.002 190.1 +75: Time: 0.004 0.002 191.7 75: (ns/day) (hour/ns) -75: Performance: 723.967 0.033 +75: Performance: 637.413 0.038 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: 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: 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 @@ -239075,6 +239075,9 @@ 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]: @@ -239085,6 +239088,16 @@ 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 +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -239099,28 +239112,28 @@ 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (108 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 +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: 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 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.7%. +75: Average load imbalance: 1.5%. +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: 1.0%. 75: 75: 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: 0.004 0.002 192.3 +75: Time: 0.004 0.002 191.5 75: (ns/day) (hour/ns) -75: Performance: 641.528 0.037 -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: Performance: 656.045 0.037 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 (62 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]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -239131,14 +239144,6 @@ 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 (1) 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: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -239152,6 +239157,14 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -239164,37 +239177,24 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -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: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 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: 0.8%. -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: 0.5%. +75: Average load imbalance: 0.7%. +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: 0.4%. 75: 75: -75: NOTE: 61 % of the run time was spent in domain decomposition, -75: 1 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 9 % 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: 0.017 0.009 197.4 +75: Time: 0.005 0.003 191.3 75: (ns/day) (hour/ns) -75: Performance: 167.505 0.143 +75: Performance: 542.377 0.044 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 @@ -239205,6 +239205,9 @@ 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 (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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -239212,6 +239215,12 @@ 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 75: 75: This run will generate roughly 0 Mb of data @@ -239235,23 +239244,23 @@ 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: Average load imbalance: 1.3%. 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: 0.8%. 75: 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: 0.004 0.002 191.4 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 666.947 0.036 -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: 658.711 0.036 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 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 0 time 0.000 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 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 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 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 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 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 @@ -239261,19 +239270,17 @@ 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: 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: 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: 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: There were 3 notes 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 75: @@ -239282,7 +239289,9 @@ 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 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: +75: There were 3 notes +75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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 @@ -239299,28 +239308,28 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.6%. -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: +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 7.5%. +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: 4.2%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 65 % of the run time was spent in domain decomposition, -75: 1 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 12 % 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: 0.012 0.006 196.2 +75: Time: 0.004 0.002 191.5 75: (ns/day) (hour/ns) -75: Performance: 247.031 0.097 +75: Performance: 699.154 0.034 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 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 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 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 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 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 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 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 1 time 0.001 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 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 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 2 time 0.008 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 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 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_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 @@ -239331,21 +239340,18 @@ 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: -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: 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 -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: @@ -239372,18 +239378,18 @@ 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 58%, 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: 1.6%. +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: 0.9%. 75: 75: -75: NOTE: 46 % of the run time was spent communicating energies, +75: NOTE: 43 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.013 0.007 197.1 +75: Time: 0.010 0.005 195.2 75: (ns/day) (hour/ns) -75: Performance: 221.883 0.108 +75: Performance: 289.481 0.083 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: @@ -239407,16 +239413,6 @@ 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 -75: -75: This run will generate roughly 0 Mb of data -75: 75: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). @@ -239428,28 +239424,59 @@ 75: 75: Using 1 OpenMP thread per MPI process 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 +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: 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: 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: 8.9%. +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: 5.1%. +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: 36 % 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: 0.004 0.002 190.8 +75: Time: 0.004 0.002 192.3 75: (ns/day) (hour/ns) -75: Performance: 702.342 0.034 +75: Performance: 657.130 0.037 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: 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: 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 @@ -239461,11 +239488,6 @@ 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: 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: 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]: @@ -239473,16 +239495,6 @@ 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 -75: -75: This run will generate roughly 0 Mb of data -75: 75: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). @@ -239496,31 +239508,31 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (112 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 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: 5.5%. -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: 1.3%. +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 56%, 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: -75: NOTE: 21 % 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: 0.007 0.003 194.0 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 437.853 0.055 +75: Performance: 685.234 0.035 +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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (66 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]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -239531,8 +239543,9 @@ 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 (1) 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: 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 @@ -239543,9 +239556,9 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: There were 2 notes -75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -239562,13 +239575,13 @@ 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: 0.005 0.002 192.0 +75: Time: 0.005 0.002 193.1 75: (ns/day) (hour/ns) -75: Performance: 620.652 0.039 +75: Performance: 609.025 0.039 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 @@ -239582,6 +239595,7 @@ 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: @@ -239592,7 +239606,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -239600,9 +239613,7 @@ 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: -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 Using 2 MPI processes +75: Using 2 MPI processes 75: 75: Non-default thread affinity set, disabling internal thread affinity 75: @@ -239610,19 +239621,34 @@ 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_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 75: Writing final coordinates. 75: 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: 0.004 0.002 190.9 +75: Time: 0.004 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 795.788 0.030 +75: Performance: 717.349 0.033 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 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 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 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 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 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 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 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 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 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 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_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 @@ -239643,20 +239669,7 @@ 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: -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 energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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 @@ -239669,21 +239682,21 @@ 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_3_reference.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: 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 0.002 190.9 +75: Time: 0.003 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 806.572 0.030 -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: 807.629 0.030 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 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 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/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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 @@ -239697,6 +239710,7 @@ 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: @@ -239707,7 +239721,6 @@ 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). @@ -239731,20 +239744,20 @@ 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_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: Writing final coordinates. 75: -75: NOTE: 67 % 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: 0.007 0.004 193.6 +75: Time: 0.004 0.002 189.8 75: (ns/day) (hour/ns) -75: Performance: 383.933 0.063 +75: Performance: 782.049 0.031 +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: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -239783,8 +239796,6 @@ 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -239795,16 +239806,18 @@ 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_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: Writing final coordinates. 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: 0.003 0.002 190.2 +75: Time: 0.004 0.002 190.2 75: (ns/day) (hour/ns) -75: Performance: 914.102 0.026 +75: Performance: 789.769 0.030 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: @@ -239818,6 +239831,17 @@ 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_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: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -239831,17 +239855,6 @@ 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). -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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -239857,19 +239870,19 @@ 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_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: 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 0.002 191.6 +75: Time: 0.004 0.002 187.1 75: (ns/day) (hour/ns) -75: Performance: 726.914 0.033 +75: Performance: 751.155 0.032 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (94 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (81 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]: @@ -239889,14 +239902,10 @@ 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: 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: @@ -239907,6 +239916,10 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -239923,13 +239936,13 @@ 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: 0.005 0.003 192.4 75: (ns/day) (hour/ns) -75: Performance: 553.438 0.043 +75: Performance: 536.007 0.045 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -239982,21 +239995,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % 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: 0.004 0.002 190.7 +75: Time: 0.005 0.003 192.8 75: (ns/day) (hour/ns) -75: Performance: 759.395 0.032 +75: Performance: 533.986 0.045 +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_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 eneOpened /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 rgy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 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_4.edr as single precision energy file +75: Reading energy frame 1 time 0.001 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 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 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_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 @@ -240014,6 +240024,9 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K @@ -240044,18 +240057,18 @@ 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. -75: -75: NOTE: 48 % of the run time was spent communicating energies, +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: 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: 0.028 0.014 198.6 +75: Time: 0.004 0.002 189.9 75: (ns/day) (hour/ns) -75: Performance: 103.406 0.232 +75: Performance: 727.128 0.033 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 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: 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 @@ -240075,14 +240088,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -75: log). -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: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -240096,6 +240101,14 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: log). +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: 75: Using 2 MPI processes @@ -240109,17 +240122,30 @@ 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: 0.004 0.002 189.9 +75: Time: 0.004 0.002 193.2 75: (ns/day) (hour/ns) -75: Performance: 764.010 0.031 +75: Performance: 677.621 0.035 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: 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: 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_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -240139,21 +240165,8 @@ 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: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: Number of degrees of freedom in T-Coupling group System is 33.00 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: There were 2 notes 75: 75: There was 1 warning @@ -240168,21 +240181,21 @@ 75: 75: Using 1 OpenMP thread per MPI process 75: -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: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % 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: 0.004 0.002 190.3 +75: Time: 0.004 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 644.380 0.037 +75: Performance: 797.849 0.030 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_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]: @@ -240203,14 +240216,10 @@ 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: 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: @@ -240221,6 +240230,10 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -240237,19 +240250,29 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 88 % of the run time was spent communicating energies, +75: NOTE: 44 % of the run time was 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 0.013 168.4 +75: Time: 0.007 0.004 194.0 75: (ns/day) (hour/ns) -75: Performance: 110.731 0.217 +75: Performance: 386.063 0.062 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 (102 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (70 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]: +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 +75: your simulation. +75: +75: +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 (1) +75: 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -240263,16 +240286,6 @@ 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 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 -75: your simulation. -75: -75: -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 (1) -75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes @@ -240292,13 +240305,23 @@ 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: 0.004 0.002 185.6 +75: Time: 0.005 0.003 193.3 75: (ns/day) (hour/ns) -75: Performance: 621.059 0.039 +75: Performance: 564.855 0.042 +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 +75: your simulation. +75: +75: +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 (1) +75: 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -240307,23 +240330,13 @@ 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: -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 -75: your simulation. -75: -75: -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 (1) -75: -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: 75: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). @@ -240340,19 +240353,22 @@ 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_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 -75: NOTE: 34 % of the run time was spent communicating energies, +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: 0.004 0.002 190.3 +75: Time: 0.004 0.002 191.9 75: (ns/day) (hour/ns) -75: Performance: 719.990 0.033 +75: Performance: 666.659 0.036 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 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 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 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 Reading energy frame 16 time 0.016 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 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 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 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 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 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 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 14 time 0.014 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 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_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 @@ -240362,14 +240378,11 @@ 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: -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: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 75: @@ -240394,29 +240407,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 65 % 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: 0.020 0.010 197.9 +75: Time: 0.003 0.002 188.9 75: (ns/day) (hour/ns) -75: Performance: 142.725 0.168 +75: Performance: 825.153 0.029 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_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 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 -75: your simulation. -75: -75: -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: 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: 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_5.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 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 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 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 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 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 Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: @@ -240429,6 +240431,17 @@ 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_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 +75: your simulation. +75: +75: +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: 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: There were 2 notes @@ -240448,32 +240461,20 @@ 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: 0.004 0.002 190.5 +75: Time: 0.004 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 702.582 0.034 +75: Performance: 737.310 0.033 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: -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 -75: your simulation. -75: -75: -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: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -75: setting nstcomm equal to nstcalcenergy for less overhead -75: +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: 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: @@ -240485,6 +240486,18 @@ 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_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 +75: your simulation. +75: +75: +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: 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: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). @@ -240499,23 +240512,19 @@ 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_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: 10 % 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: 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: 0.004 0.002 190.7 +75: Time: 0.004 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 768.825 0.031 +75: Performance: 796.920 0.030 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: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -240531,9 +240540,6 @@ 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: @@ -240544,6 +240550,9 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -240560,20 +240569,19 @@ 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: 0.003 0.002 190.4 +75: Time: 0.004 0.002 189.7 75: (ns/day) (hour/ns) -75: Performance: 836.980 0.029 +75: Performance: 768.345 0.031 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (99 ms) +75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (128 ms) 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: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 -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.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]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -240584,10 +240592,11 @@ 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 (1) 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: 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 @@ -240615,15 +240624,17 @@ 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: 0.005 0.002 192.7 +75: Time: 0.005 0.003 191.2 75: (ns/day) (hour/ns) -75: Performance: 601.327 0.040 +75: Performance: 529.556 0.045 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_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 @@ -240634,10 +240645,8 @@ 75: Setting nstcalcenergy (100) equal to nstenergy (1) 75: 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: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 75: @@ -240661,19 +240670,19 @@ 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: 75: Writing final coordinates. -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 -75: NOTE: 25 % of the run time was spent communicating energies, +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: 0.003 0.009 37.4 +75: Time: 0.004 0.002 192.1 75: (ns/day) (hour/ns) -75: Performance: 162.774 0.147 -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: 700.306 0.034 +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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_6_input.mdp]: @@ -240685,11 +240694,13 @@ 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: 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: 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 @@ -240699,8 +240710,6 @@ 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: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -240717,17 +240726,17 @@ 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: 0.003 0.001 189.7 +75: Time: 0.003 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 1013.506 0.024 +75: Performance: 834.034 0.029 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_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 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: 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 @@ -240775,15 +240784,20 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 190.2 +75: Time: 0.004 0.002 188.9 75: (ns/day) (hour/ns) -75: Performance: 821.084 0.029 +75: Performance: 731.011 0.033 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: 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: 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 @@ -240794,12 +240808,7 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -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 @@ -240825,13 +240834,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 39 % 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: 0.005 0.003 192.8 +75: Time: 0.004 0.002 189.2 75: (ns/day) (hour/ns) -75: Performance: 560.538 0.043 +75: Performance: 713.858 0.034 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 @@ -240850,8 +240859,8 @@ 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: 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 @@ -240876,21 +240885,21 @@ 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_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: 40 % 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: 0.005 0.003 192.0 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 586.221 0.041 +75: Performance: 747.237 0.032 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (148 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (77 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]: @@ -240909,8 +240918,8 @@ 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: 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 @@ -240938,15 +240947,17 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 43 % 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: 0.012 0.006 197.3 +75: Time: 0.004 0.002 192.7 75: (ns/day) (hour/ns) -75: Performance: 231.906 0.103 +75: Performance: 669.703 0.036 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_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 @@ -240961,9 +240972,6 @@ 75: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 75: 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 @@ -240972,9 +240980,10 @@ 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 3 notes +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -240988,22 +240997,24 @@ 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: 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 -75: Writing final coordinates. -75: -75: NOTE: 43 % 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: 0.008 0.004 195.4 +75: Time: 0.004 0.002 185.9 75: (ns/day) (hour/ns) -75: Performance: 365.744 0.066 +75: Performance: 774.138 0.031 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 +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: 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 @@ -241017,20 +241028,8 @@ 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: -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 -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). 75: Other settings require a global communication frequency of 2. @@ -241042,6 +241041,16 @@ 75: There were 4 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). +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: @@ -241060,14 +241069,19 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 189.5 +75: Time: 0.003 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 875.457 0.027 +75: Performance: 906.036 0.026 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 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: 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: 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_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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 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 0.002 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 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 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 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 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: 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 @@ -241082,13 +241096,8 @@ 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: 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 @@ -241096,8 +241105,6 @@ 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: 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 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). @@ -241124,16 +241131,17 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 47 % of the run time was 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: 0.017 0.009 197.8 75: (ns/day) (hour/ns) -75: Performance: 884.761 0.027 +75: Performance: 167.530 0.143 +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: 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 @@ -241149,19 +241157,10 @@ 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: 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). @@ -241172,6 +241171,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -241188,19 +241197,31 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % 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: 0.003 0.002 190.6 +75: Time: 0.004 0.002 191.7 75: (ns/day) (hour/ns) -75: Performance: 871.002 0.028 +75: Performance: 760.332 0.032 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: 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_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 @@ -241215,20 +241236,8 @@ 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: -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 -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). 75: Other settings require a global communication frequency of 2. @@ -241241,7 +241250,6 @@ 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -241259,13 +241267,14 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 189.6 +75: Time: 0.003 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 936.118 0.026 +75: Performance: 836.753 0.029 +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 (86 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (91 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]: @@ -241289,11 +241298,15 @@ 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 3 notes +75: +75: There was 1 warning 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 @@ -241303,10 +241316,6 @@ 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: There were 3 notes -75: -75: There was 1 warning 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -241323,15 +241332,27 @@ 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: 0.005 0.002 192.2 +75: Time: 0.005 0.003 192.6 75: (ns/day) (hour/ns) -75: Performance: 621.247 0.039 +75: Performance: 565.322 0.042 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_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 @@ -241353,22 +241374,8 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -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: 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 75: There were 3 notes 75: 75: There was 1 warning @@ -241385,20 +241392,21 @@ 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 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 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: Writing final coordinates. 75: -75: NOTE: 30 % 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: 0.004 0.002 190.5 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 749.191 0.032 +75: Performance: 786.542 0.031 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 Generated 1 of the 1 non-bonded parameter combinations -75: +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 13 time 0.013 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 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 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 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_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 @@ -241420,10 +241428,15 @@ 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 3 notes +75: +75: There was 1 warning +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 @@ -241433,10 +241446,6 @@ 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: There were 3 notes -75: -75: There was 1 warning 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -241453,18 +241462,30 @@ 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: 0.003 0.002 188.9 +75: Time: 0.003 0.002 187.3 75: (ns/day) (hour/ns) -75: Performance: 884.380 0.027 +75: Performance: 795.531 0.030 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_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 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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_8.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 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 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 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 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_8_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241488,19 +241509,7 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -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: There were 3 notes 75: @@ -241521,18 +241530,17 @@ 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: 0.003 0.002 189.9 +75: Time: 0.004 0.002 190.5 75: (ns/day) (hour/ns) -75: Performance: 836.923 0.029 +75: Performance: 736.517 0.033 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: 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 @@ -241556,6 +241564,7 @@ 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 @@ -241588,17 +241597,17 @@ 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_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: 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: 0.003 0.002 189.2 +75: Time: 0.004 0.002 189.0 75: (ns/day) (hour/ns) -75: Performance: 861.441 0.028 +75: Performance: 758.694 0.032 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: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -241623,10 +241632,14 @@ 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 3 notes +75: +75: There was 1 warning 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: @@ -241637,10 +241650,6 @@ 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: There were 3 notes -75: -75: There was 1 warning 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -241657,20 +241666,19 @@ 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: 0.003 0.002 189.1 +75: Time: 0.004 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 867.628 0.028 +75: Performance: 788.909 0.030 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 (103 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (95 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: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 -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_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_9_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241685,9 +241693,9 @@ 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: 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: @@ -241698,6 +241706,7 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -241713,17 +241722,16 @@ 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: 15 % 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: 0.008 0.004 195.2 +75: Time: 0.005 0.003 192.7 75: (ns/day) (hour/ns) -75: Performance: 369.584 0.065 +75: Performance: 535.634 0.045 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 @@ -241738,11 +241746,12 @@ 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: 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: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 75: @@ -241751,9 +241760,7 @@ 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: 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 +75: 75: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). @@ -241771,17 +241778,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % 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: 0.003 0.002 190.4 +75: Time: 0.004 0.002 189.2 75: (ns/day) (hour/ns) -75: Performance: 839.547 0.029 +75: Performance: 727.128 0.033 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 Generated 1 of the 1 non-bonded parameter combinations -75: +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 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 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 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 @@ -241795,10 +241803,13 @@ 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: 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 @@ -241808,8 +241819,6 @@ 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: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -241823,22 +241832,21 @@ 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_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 +75: 75: Writing final coordinates. +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: -75: NOTE: 38 % 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: 0.004 0.002 192.4 +75: Time: 0.004 0.002 191.3 75: (ns/day) (hour/ns) -75: Performance: 641.061 0.037 -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: 715.724 0.034 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 Generated 1 of the 1 non-bonded parameter combinations -75: +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: 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_9.edr as single precision energy file +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 0 time 0.000 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 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 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 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 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 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 @@ -241853,9 +241861,12 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: There were 3 notes 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: @@ -241866,15 +241877,11 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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: Using 2 MPI processes 75: 75: Non-default thread affinity set, disabling internal thread affinity @@ -241886,13 +241893,15 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % 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: 0.003 0.002 189.6 +75: Time: 0.004 0.002 190.6 75: (ns/day) (hour/ns) -75: Performance: 805.938 0.030 +75: Performance: 699.551 0.034 +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: @@ -241910,10 +241919,12 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 +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: @@ -241924,8 +241935,6 @@ 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: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -241939,18 +241948,18 @@ 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_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: Writing final coordinates. 75: -75: NOTE: 48 % 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: 0.029 0.015 198.4 +75: Time: 0.004 0.002 189.8 75: (ns/day) (hour/ns) -75: Performance: 101.185 0.237 +75: Performance: 754.975 0.032 +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: @@ -241971,8 +241980,8 @@ 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: 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 @@ -241981,9 +241990,9 @@ 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 3 notes +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -241997,8 +242006,6 @@ 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_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: Writing final coordinates. 75: @@ -242006,12 +242013,14 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.015 0.008 196.9 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 195.584 0.123 +75: Performance: 715.807 0.034 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_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.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (102 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (105 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]: @@ -242059,14 +242068,13 @@ 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: 0.004 0.002 192.6 +75: Time: 0.005 0.002 192.9 75: (ns/day) (hour/ns) -75: Performance: 639.033 0.038 -75: Generated 1 of the 1 non-bonded parameter combinations +75: Performance: 618.037 0.039 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 @@ -242081,9 +242089,12 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 +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: @@ -242094,8 +242105,6 @@ 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: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -242109,22 +242118,21 @@ 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_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: 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: 0.004 0.002 190.3 +75: Time: 0.004 0.002 191.1 75: (ns/day) (hour/ns) -75: Performance: 798.056 0.030 +75: Performance: 694.230 0.035 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 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 Generated 1 of the 1 non-bonded parameter combinations -75: 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_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 @@ -242138,9 +242146,9 @@ 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: @@ -242151,6 +242159,7 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -242169,19 +242178,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.003 0.002 188.8 +75: Time: 0.005 0.003 190.0 75: (ns/day) (hour/ns) -75: Performance: 840.578 0.029 +75: Performance: 574.495 0.042 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 @@ -242196,9 +242202,14 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: There were 3 notes +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 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: @@ -242209,9 +242220,7 @@ 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: -75: There were 3 notes -75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +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 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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 @@ -242227,19 +242236,21 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 40 % 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: 0.005 0.003 192.5 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 584.219 0.041 +75: Performance: 743.405 0.032 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: 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: 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_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 @@ -242254,10 +242265,8 @@ 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: -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: 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 @@ -242280,22 +242289,22 @@ 75: 75: Using 1 OpenMP thread per MPI process 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: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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: 0.004 0.002 191.4 +75: Time: 0.005 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 685.348 0.035 +75: Performance: 621.372 0.039 +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: 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 @@ -242314,8 +242323,8 @@ 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: 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 @@ -242325,7 +242334,6 @@ 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (94 ms) 75: 75: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -242344,17 +242352,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % 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 0.002 190.1 +75: Time: 0.015 0.008 196.7 75: (ns/day) (hour/ns) -75: Performance: 783.541 0.031 +75: Performance: 193.422 0.124 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: 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 (262 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]: @@ -242366,11 +242375,13 @@ 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: 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: 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 @@ -242380,8 +242391,6 @@ 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: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -242402,10 +242411,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 192.9 +75: Time: 0.005 0.002 193.0 75: (ns/day) (hour/ns) -75: Performance: 653.713 0.037 -75: Generated 1 of the 1 non-bonded parameter combinations +75: Performance: 609.146 0.039 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 @@ -242416,10 +242424,13 @@ 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: 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 @@ -242429,14 +242440,12 @@ 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: 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 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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 Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes 75: @@ -242453,13 +242462,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 192.7 +75: Time: 0.004 0.002 192.2 75: (ns/day) (hour/ns) -75: Performance: 820.264 0.029 +75: Performance: 777.166 0.031 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 Generated 1 of the 1 non-bonded parameter combinations -75: +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 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 @@ -242469,19 +242477,7 @@ 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 (4) 75: -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_11_input.mdp]: 75: COM removal frequency is set to (5). @@ -242495,11 +242491,22 @@ 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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: 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_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 Using 2 MPI processes +75: Using 2 MPI processes 75: 75: Non-default thread affinity set, disabling internal thread affinity 75: @@ -242507,19 +242514,30 @@ 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_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 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options +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: 0.004 0.002 192.1 +75: (ns/day) (hour/ns) +75: Performance: 805.886 0.030 +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 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 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: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 191.2 -75: (ns/day) (hour/ns) -75: Performance: 870.694 0.028 -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 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 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 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 @@ -242531,22 +242549,9 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -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 -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_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: 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. @@ -242559,6 +242564,8 @@ 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: +75: This run will generate roughly 0 Mb of data 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -242572,16 +242579,17 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.003 0.002 191.5 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 923.696 0.026 +75: Performance: 762.120 0.031 +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: 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_11.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_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -242593,10 +242601,10 @@ 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 @@ -242606,6 +242614,7 @@ 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: 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). @@ -242631,16 +242640,16 @@ 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_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: -75: NOTE: 61 % 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: 0.005 0.003 191.8 +75: Time: 0.004 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 530.880 0.045 +75: Performance: 669.666 0.036 +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: @@ -242657,8 +242666,8 @@ 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: 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 @@ -242691,21 +242700,21 @@ 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_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: 75: Writing final coordinates. 75: -75: NOTE: 6 % 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: 0.020 0.010 198.4 +75: Time: 0.004 0.002 193.0 75: (ns/day) (hour/ns) -75: Performance: 143.860 0.167 +75: Performance: 715.682 0.034 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (103 ms) +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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (70 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 75: Generated 1 of the 1 non-bonded parameter combinations 75: @@ -242720,6 +242729,19 @@ 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: 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 @@ -242759,26 +242781,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % 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: 0.005 0.003 193.3 +75: Time: 0.005 0.002 193.6 75: (ns/day) (hour/ns) -75: Performance: 521.245 0.046 -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: Performance: 590.350 0.041 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 @@ -242817,19 +242826,17 @@ 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_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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 78 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.013 0.007 176.0 +75: Time: 0.199 0.100 199.8 75: (ns/day) (hour/ns) -75: Performance: 201.340 0.119 +75: Performance: 14.729 1.629 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 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 @@ -242847,9 +242854,9 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -242860,7 +242867,6 @@ 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: @@ -242880,19 +242886,20 @@ 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. -75: -75: NOTE: 38 % of the run time was spent communicating energies, +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 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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: 0.005 0.002 193.1 +75: Time: 0.004 0.002 181.3 75: (ns/day) (hour/ns) -75: Performance: 629.628 0.038 +75: Performance: 708.848 0.034 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 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 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 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -242911,10 +242918,10 @@ 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: +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 @@ -242924,7 +242931,6 @@ 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: @@ -242932,6 +242938,8 @@ 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -242944,32 +242952,18 @@ 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_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: 73 % 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: 0.010 0.005 194.4 +75: Time: 0.004 0.002 192.6 75: (ns/day) (hour/ns) -75: Performance: 272.991 0.088 +75: Performance: 731.662 0.033 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' -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 @@ -242988,8 +242982,20 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: +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 +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: There were 2 notes 75: 75: There was 1 warning @@ -243006,33 +243012,21 @@ 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_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: Writing final coordinates. 75: -75: NOTE: 49 % 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: 0.005 0.002 192.3 +75: Time: 0.004 0.002 192.2 75: (ns/day) (hour/ns) -75: Performance: 600.828 0.040 -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_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: Performance: 650.332 0.037 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: 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 @@ -243052,8 +243046,20 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: +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 +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: There were 2 notes 75: 75: There was 1 warning @@ -243062,8 +243068,6 @@ 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: 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: Using 2 MPI processes 75: 75: Non-default thread affinity set, disabling internal thread affinity @@ -243075,31 +243079,27 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % of the run time was spent communicating energies, +75: NOTE: 1 % of the run time was spent in domain decomposition, +75: 27 % 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: 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: 0.003 0.002 191.7 +75: Time: 0.009 0.005 196.4 75: (ns/day) (hour/ns) -75: Performance: 859.998 0.028 +75: Performance: 325.673 0.074 +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 (113 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (175 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 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_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 @@ -243109,6 +243109,16 @@ 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: +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 @@ -243128,13 +243138,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 45 % 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: 0.023 0.012 198.5 +75: Time: 0.005 0.003 192.3 75: (ns/day) (hour/ns) -75: Performance: 126.965 0.189 +75: Performance: 555.284 0.043 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 @@ -243145,10 +243155,10 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 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: @@ -243176,19 +243186,29 @@ 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_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 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 30 % of the run time was spent communicating energies, +75: +75: NOTE: 41 % of the run time was 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 0.002 191.6 +75: Time: 0.008 0.004 195.5 75: (ns/day) (hour/ns) -75: Performance: 642.532 0.037 +75: Performance: 341.014 0.070 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 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 +75: your simulation. +75: +75: +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: @@ -243201,16 +243221,6 @@ 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 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 -75: your simulation. -75: -75: -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: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes @@ -243227,24 +243237,36 @@ 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 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 75: Writing final coordinates. 75: -75: NOTE: 37 % 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: 0.003 0.002 189.9 +75: Time: 0.003 0.002 190.5 75: (ns/day) (hour/ns) -75: Performance: 820.811 0.029 +75: Performance: 836.980 0.029 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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 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 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_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 +75: your simulation. +75: +75: +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: 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 @@ -243255,18 +243277,6 @@ 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_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 -75: your simulation. -75: -75: -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: 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: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). @@ -243279,36 +243289,26 @@ 75: 75: Using 1 OpenMP thread per MPI process 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: starting mdrun 'Argon' 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_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: 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: 0.003 0.002 191.4 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 812.100 0.030 +75: Performance: 742.598 0.032 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: 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_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 @@ -243322,6 +243322,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -243338,13 +243348,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 39 % 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: 0.005 0.002 191.7 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 614.891 0.039 +75: Performance: 725.416 0.033 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 @@ -243360,10 +243370,12 @@ 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: There were 2 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: @@ -243374,8 +243386,6 @@ 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: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -243392,18 +243402,18 @@ 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: 0.004 0.002 192.7 +75: Time: 0.004 0.002 191.9 75: (ns/day) (hour/ns) -75: Performance: 659.028 0.036 +75: Performance: 723.244 0.033 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (94 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (89 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]: @@ -243415,6 +243425,9 @@ 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 (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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -243422,15 +243435,6 @@ 75: determining the Verlet buffer size 75: 75: -75: There were 3 notes -75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -75: log). -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: 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 @@ -243440,6 +243444,12 @@ 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 3 notes +75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: log). +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 75: 75: Non-default thread affinity set, disabling internal thread affinity @@ -243453,32 +243463,20 @@ 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: 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: 0.8%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 2.8%. +75: The balanceable part of the MD step is 71%, 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: 75: -75: NOTE: 75 % 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: 0.022 0.011 195.0 +75: Time: 0.007 0.003 189.7 75: (ns/day) (hour/ns) -75: Performance: 133.064 0.180 -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: -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: Performance: 421.266 0.057 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 @@ -243489,12 +243487,25 @@ 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 (1) 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: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -243509,26 +243520,26 @@ 75: 75: starting mdrun 'Argon' 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_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: 0.7%. -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: 0.5%. +75: Average load imbalance: 1.0%. +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: 0.7%. 75: 75: -75: NOTE: 39 % 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: 0.009 0.005 194.1 +75: Time: 0.011 0.006 194.8 75: (ns/day) (hour/ns) -75: Performance: 302.836 0.079 +75: Performance: 255.892 0.094 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 Generated 1 of the 1 non-bonded parameter combinations @@ -243582,42 +243593,33 @@ 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: 1.3%. -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: 0.8%. +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 58%, 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: 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: 0.005 0.003 189.4 +75: Time: 0.005 0.003 188.9 75: (ns/day) (hour/ns) -75: Performance: 578.297 0.042 -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: 570.003 0.042 +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 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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 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 2 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 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 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Last energy frame read 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 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: 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 @@ -243628,12 +243630,22 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +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: 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). @@ -243658,37 +243670,27 @@ 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_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: 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: 0.9%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 5.7%. +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: 3.3%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 62 % 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: 0.011 0.006 192.1 +75: Time: 0.005 0.003 188.3 75: (ns/day) (hour/ns) -75: Performance: 256.398 0.094 -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: Performance: 540.427 0.044 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: 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 -75: your simulation. -75: -75: -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: 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' @@ -243702,6 +243704,17 @@ 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_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 +75: your simulation. +75: +75: +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: 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_14_input.mdp]: @@ -243738,18 +243751,18 @@ 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 60%, 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: 1.5%. +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: 0.8%. 75: 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: 0.005 0.003 188.7 +75: Time: 0.005 0.003 188.3 75: (ns/day) (hour/ns) -75: Performance: 547.268 0.044 +75: Performance: 543.814 0.044 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: @@ -243766,6 +243779,12 @@ 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_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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -243776,12 +243795,6 @@ 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: 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). @@ -243792,7 +243805,6 @@ 75: 75: 75: There were 4 notes -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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -243811,23 +243823,24 @@ 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 61%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.8%. +75: Average load imbalance: 3.0%. +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: 1.6%. 75: 75: -75: NOTE: 28 % 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: 0.005 0.003 189.0 +75: Time: 0.012 0.006 194.5 75: (ns/day) (hour/ns) -75: Performance: 577.105 0.042 +75: Performance: 242.176 0.099 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 (102 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 +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 (117 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]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -243846,12 +243859,25 @@ 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: 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: 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: There were 3 notes 75: @@ -243866,19 +243892,6 @@ 75: 75: Using 1 OpenMP thread per MPI process 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 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: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. 75: @@ -243887,18 +243900,22 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.7%. -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: 0.4%. +75: Average load imbalance: 2.0%. +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: 1.3%. 75: 75: -75: NOTE: 10 % of the run time was spent communicating energies, +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: 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: 0.014 0.007 195.4 +75: Time: 0.007 0.004 191.4 75: (ns/day) (hour/ns) -75: Performance: 199.127 0.121 +75: Performance: 410.706 0.058 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 @@ -243917,20 +243934,16 @@ 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: 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: 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 @@ -243940,6 +243953,10 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -243952,29 +243969,31 @@ 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_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 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 1.0%. -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: 0.6%. +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 60%, 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: 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: 0.005 0.003 189.8 +75: Time: 0.006 0.003 189.8 75: (ns/day) (hour/ns) -75: Performance: 519.706 0.046 +75: Performance: 473.182 0.051 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 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 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 @@ -243992,10 +244011,15 @@ 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: +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: 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 @@ -244005,12 +244029,6 @@ 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: @@ -244027,29 +244045,31 @@ 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_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 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 66%, 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: 4.9%. +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: 2.2%. +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: 48 % of the run time was 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 0.003 189.6 +75: Time: 0.071 0.036 198.9 75: (ns/day) (hour/ns) -75: Performance: 551.629 0.044 +75: Performance: 40.884 0.587 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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 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 @@ -244068,23 +244088,15 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -75: log). -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: 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 @@ -244094,6 +244106,13 @@ 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: +75: There was 1 warning +75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: log). +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 75: @@ -244105,39 +244124,23 @@ 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_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: 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 66%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.6%. -75: +75: Average load imbalance: 1.7%. +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: 1.1%. 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: 0.005 0.003 186.8 +75: Time: 0.253 0.251 100.9 75: (ns/day) (hour/ns) -75: Performance: 566.700 0.042 -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: Performance: 5.857 4.097 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: 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: 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 @@ -244157,12 +244160,25 @@ 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: 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: 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: There were 3 notes 75: @@ -244188,19 +244204,20 @@ 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 62%, load imbalance is computed from this. +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: 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: 0.006 0.003 187.9 +75: Time: 0.005 0.003 189.1 75: (ns/day) (hour/ns) -75: Performance: 471.246 0.051 +75: Performance: 526.187 0.046 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: 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 @@ -244220,6 +244237,8 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: +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]: @@ -244227,6 +244246,16 @@ 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 +75: +75: This run will generate roughly 0 Mb of data +75: 75: There were 3 notes 75: 75: There was 1 warning @@ -244242,41 +244271,31 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -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: -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: Writing final coordinates. -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: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.6%. -75: The balanceable part of the MD step is 39%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.2%. +75: Average load imbalance: 1.6%. +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: 1.0%. 75: 75: -75: NOTE: 45 % 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: 0.007 0.003 190.9 +75: Time: 0.006 0.003 190.0 75: (ns/day) (hour/ns) -75: Performance: 426.206 0.056 +75: Performance: 485.602 0.049 +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 (556 ms) +75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 +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_16_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -244287,12 +244306,10 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (1) 75: -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (94 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 -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 @@ -244302,7 +244319,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -244321,13 +244337,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 9 % 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: 0.007 0.004 189.5 +75: Time: 0.009 0.004 191.4 75: (ns/day) (hour/ns) -75: Performance: 381.001 0.063 +75: Performance: 327.918 0.073 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 @@ -244338,19 +244354,6 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_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: -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 @@ -244367,30 +244370,49 @@ 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_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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 +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: 0.005 0.003 187.4 +75: Time: 0.004 0.002 188.3 75: (ns/day) (hour/ns) -75: Performance: 540.142 0.044 +75: Performance: 615.014 0.039 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: 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_16.edr as single precision energy file -75: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 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 11 time 0.011 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 13 time 0.013 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 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 -75: your simulation. +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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last eneOpened /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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_16_reference.edr as single precision energy file +75: Opened /build/reproducible-pGenerated 1 of the 1 non-bonded parameter combinations 75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -75: Setting nstcalcenergy (100) equal to nstenergy (4) +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: 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: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -244404,6 +244426,16 @@ 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: rgy 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 +75: your simulation. +75: +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +75: Setting nstcalcenergy (100) equal to nstenergy (4) +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_16_input.mdp]: @@ -244428,41 +244460,27 @@ 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_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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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: 0.005 0.002 185.0 +75: Time: 0.004 0.002 187.3 75: (ns/day) (hour/ns) -75: Performance: 603.832 0.040 +75: Performance: 670.614 0.036 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 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 75: your simulation. 75: 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +75: NOTE 2 [file /ath/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +75: build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: @@ -244493,28 +244511,17 @@ 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: 0.004 0.002 186.0 +75: Time: 0.005 0.003 188.4 75: (ns/day) (hour/ns) -75: Performance: 622.628 0.039 -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: Performance: 554.334 0.043 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: 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_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 @@ -244525,8 +244532,20 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +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 +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). 75: Other settings require a global communication frequency of 2. @@ -244549,15 +244568,18 @@ 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_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: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.003 187.3 +75: Time: 0.005 0.003 183.7 75: (ns/day) (hour/ns) -75: Performance: 560.793 0.043 +75: Performance: 521.377 0.046 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: 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_16_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -244569,22 +244591,9 @@ 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_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: 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: 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: @@ -244595,6 +244604,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -244608,22 +244627,22 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (66 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (178 ms) 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % 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: 0.005 0.003 186.6 +75: Time: 0.006 0.003 185.8 75: (ns/day) (hour/ns) -75: Performance: 565.477 0.042 +75: Performance: 495.304 0.048 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: [ 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]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -244642,14 +244661,10 @@ 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: 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: @@ -244660,6 +244675,10 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -244676,13 +244695,14 @@ 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: 0.007 0.003 189.8 +75: Time: 0.008 0.004 189.6 75: (ns/day) (hour/ns) -75: Performance: 425.735 0.056 +75: Performance: 342.369 0.070 +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 @@ -244701,9 +244721,9 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -244714,7 +244734,6 @@ 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: @@ -244732,18 +244751,22 @@ 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_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 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: 0.005 0.006 85.0 +75: Time: 0.006 0.003 188.7 75: (ns/day) (hour/ns) -75: Performance: 245.266 0.098 -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: 493.637 0.049 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.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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 @@ -244761,12 +244784,19 @@ 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: 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 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 +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 +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: There were 2 notes 75: @@ -244791,35 +244821,14 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.003 190.1 +75: Time: 0.006 0.003 187.9 75: (ns/day) (hour/ns) -75: Performance: 463.830 0.052 +75: Performance: 440.656 0.054 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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: 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: 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 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 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 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 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 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 @@ -244838,6 +244847,19 @@ 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 @@ -244856,15 +244878,18 @@ 75: 75: starting mdrun 'Argon' 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_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: 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: 0.014 0.008 192.0 +75: Time: 0.006 0.003 188.7 75: (ns/day) (hour/ns) -75: Performance: 195.070 0.123 +75: Performance: 452.719 0.053 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: @@ -244891,19 +244916,6 @@ 75: There were 2 notes 75: 75: There was 1 warning -75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -75: log). -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: -75: Using 2 MPI processes -75: -75: Non-default thread affinity set, disabling internal thread affinity -75: -75: Using 1 OpenMP thread per MPI process -75: -75: starting mdrun 'Argon' -75: 16 steps, 0.0 ps. 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -244917,20 +244929,40 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: log). +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: +75: Using 2 MPI processes +75: +75: Non-default thread affinity set, disabling internal thread affinity +75: +75: Using 1 OpenMP thread per MPI process +75: +75: starting mdrun 'Argon' +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_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: NOTE: 18 % of the run time was spent communicating energies, +75: NOTE: 48 % of the run time was spent in domain decomposition, +75: 1 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: 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: 0.007 0.004 188.9 +75: Time: 0.011 0.006 192.8 75: (ns/day) (hour/ns) -75: Performance: 390.616 0.061 +75: Performance: 247.041 0.097 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: 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_17_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -244950,9 +244982,6 @@ 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: @@ -244981,32 +245010,19 @@ 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_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: Core t (s) Wall t (s) (%) -75: Time: 0.014 0.007 190.6 +75: Time: 0.018 0.009 195.1 75: (ns/day) (hour/ns) -75: Performance: 204.705 0.117 +75: Performance: 163.665 0.147 +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 (83 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (89 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 -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_18_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -245020,6 +245036,19 @@ 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: +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -245036,23 +245065,10 @@ 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: 0.006 0.003 185.3 +75: Time: 0.161 0.081 199.5 75: (ns/day) (hour/ns) -75: Performance: 435.024 0.055 -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 -75: that with the Verlet scheme, nstlist has no effect on the accuracy of -75: your simulation. -75: -75: -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: Performance: 18.201 1.319 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -245066,6 +245082,16 @@ 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 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 +75: your simulation. +75: +75: +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: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes @@ -245084,35 +245110,24 @@ 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 6 % of the run time was spent communicating energies, +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: 0.006 0.003 187.8 +75: Time: 0.005 0.003 188.2 75: (ns/day) (hour/ns) -75: Performance: 451.524 0.053 +75: Performance: 553.861 0.043 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: 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 -75: your simulation. -75: -75: -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 (4) -75: -75: Generated 1 of the 1 non-bonded parameter combinations +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_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 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: Number of degrees of freedom in T-Coupling group System is 33.00 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 @@ -245121,10 +245136,22 @@ 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_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 +75: your simulation. +75: +75: +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 (4) +75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: 75: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -245137,33 +245164,20 @@ 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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: 0.005 0.003 186.9 +75: Time: 0.004 0.002 187.6 75: (ns/day) (hour/ns) -75: Performance: 556.563 0.043 +75: Performance: 634.753 0.038 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 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 -75: your simulation. -75: -75: -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: 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_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 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: @@ -245175,6 +245189,18 @@ 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_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 +75: your simulation. +75: +75: +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: 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: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). @@ -245189,15 +245215,18 @@ 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_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: 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: 0.009 0.005 172.7 +75: Time: 0.006 0.004 183.0 75: (ns/day) (hour/ns) -75: Performance: 295.090 0.081 -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: Performance: 413.865 0.058 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: @@ -245211,9 +245240,6 @@ 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: There were 2 notes 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -245227,6 +245253,9 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -245240,31 +245269,20 @@ 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_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: Writing final coordinates. 75: -75: NOTE: 6 % 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: 0.006 0.003 186.3 +75: Time: 0.007 0.004 188.2 75: (ns/day) (hour/ns) -75: Performance: 486.196 0.049 -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: Performance: 395.620 0.061 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]: -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 -75: your simulation. -75: -75: -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: 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' @@ -245278,6 +245296,17 @@ 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_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 +75: your simulation. +75: +75: +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: 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: There were 2 notes @@ -245294,22 +245323,25 @@ 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_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: 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: -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: 0.010 0.005 191.0 +75: Time: 0.006 0.003 187.2 75: (ns/day) (hour/ns) -75: Performance: 290.532 0.083 -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (78 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 -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: Performance: 469.647 0.051 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: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (160 ms) +75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 +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_19_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -245320,9 +245352,6 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_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: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -245352,13 +245381,13 @@ 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: 0.006 0.003 189.9 +75: Time: 0.009 0.005 191.0 75: (ns/day) (hour/ns) -75: Performance: 446.080 0.054 +75: Performance: 317.172 0.076 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 @@ -245372,6 +245401,9 @@ 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: @@ -245382,9 +245414,6 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -245398,34 +245427,21 @@ 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_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: 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: 0.006 0.003 190.4 +75: Time: 0.006 0.003 190.5 75: (ns/day) (hour/ns) -75: Performance: 434.993 0.055 +75: Performance: 446.533 0.054 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 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 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 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 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 10 time 0.010 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 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 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: 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 @@ -245435,6 +245451,9 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_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_19_input.mdp]: @@ -245446,12 +245465,20 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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 Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 +75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes 75: @@ -245464,27 +245491,18 @@ 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: 0.006 0.003 189.8 +75: Time: 0.007 0.003 190.4 75: (ns/day) (hour/ns) -75: Performance: 478.047 0.050 +75: Performance: 426.560 0.056 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 -75: your simulation. -75: -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -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_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 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 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 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading 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 Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: @@ -245497,6 +245515,17 @@ 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_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 +75: your simulation. +75: +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +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_19_input.mdp]: @@ -245526,13 +245555,13 @@ 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: 0.006 0.003 188.0 +75: Time: 0.007 0.004 184.3 75: (ns/day) (hour/ns) -75: Performance: 459.523 0.052 +75: Performance: 403.391 0.059 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: @@ -245547,7 +245576,19 @@ 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: Number of degrees of freedom in T-Coupling group System is 33.00 +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_19_input.mdp]: 75: COM removal frequency is set to (5). @@ -245572,29 +245613,17 @@ 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. 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: 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: 6 % 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: 0.005 0.003 187.3 +75: Time: 0.007 0.004 189.3 75: (ns/day) (hour/ns) -75: Performance: 519.728 0.046 -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: Performance: 413.352 0.058 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: @@ -245611,6 +245640,7 @@ 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: @@ -245621,7 +245651,6 @@ 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). @@ -245647,19 +245676,19 @@ 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: 10 % of the run time was spent communicating energies, +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: 0.016 0.008 194.5 +75: Time: 0.007 0.003 189.0 75: (ns/day) (hour/ns) -75: Performance: 178.348 0.135 +75: Performance: 426.915 0.056 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 (86 ms) +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 (74 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]: @@ -245671,6 +245700,9 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_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: 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 @@ -245679,16 +245711,6 @@ 75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 3 notes -75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -75: log). -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: -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 @@ -245698,6 +245720,13 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +75: log). +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: 75: Using 2 MPI processes 75: 75: Non-default thread affinity set, disabling internal thread affinity @@ -245709,13 +245738,13 @@ 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: 0.009 0.005 189.9 +75: Time: 0.009 0.005 192.3 75: (ns/day) (hour/ns) -75: Performance: 322.401 0.074 +75: Performance: 311.818 0.077 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 @@ -245730,13 +245759,6 @@ 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 @@ -245747,6 +245769,13 @@ 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_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: 75: There were 3 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). @@ -245763,19 +245792,22 @@ 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. -75: -75: NOTE: 6 % of the run time was spent communicating energies, +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 +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: 0.007 0.004 186.1 +75: Time: 0.008 0.004 190.2 75: (ns/day) (hour/ns) -75: Performance: 381.095 0.063 +75: Performance: 330.646 0.073 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 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 4 time 0.004 Reading energy frame 5 time 0.005 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 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 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 4 time 0.004 Reading energy frame 4 time 0.004 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 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +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 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 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 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 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 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 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -245785,16 +245817,6 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_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: 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: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -245806,6 +245828,13 @@ 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_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: 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. @@ -245831,18 +245860,24 @@ 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: 0.007 0.004 190.6 +75: Time: 0.009 0.005 183.4 75: (ns/day) (hour/ns) -75: Performance: 378.461 0.063 +75: Performance: 312.221 0.077 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_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 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 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 2 time 0.008 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 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 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 0.003 Reading energy frame 4 time 0.004 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 0.016 Reading energy frame 13 time 0.013 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 Reading energy frame 9 time 0.009 Last energy frame read 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 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: 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 @@ -245855,8 +245890,6 @@ 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 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 75: nstpcouple must be equal. Both have been reset to @@ -245864,10 +245897,6 @@ 75: 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 -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 @@ -245883,8 +245912,6 @@ 75: 75: 75: There were 4 notes -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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -245901,14 +245928,21 @@ 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: 0.007 0.004 189.7 +75: Time: 0.008 0.004 190.7 75: (ns/day) (hour/ns) -75: Performance: 404.093 0.059 +75: Performance: 331.937 0.072 +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 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -245920,8 +245954,6 @@ 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 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 75: nstpcouple must be equal. Both have been reset to @@ -245933,11 +245965,6 @@ 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). @@ -245948,6 +245975,11 @@ 75: 75: 75: There were 4 notes +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -245963,17 +245995,22 @@ 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_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: +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: 0.012 0.006 185.8 +75: Time: 0.008 0.004 189.6 75: (ns/day) (hour/ns) -75: Performance: 230.755 0.104 +75: Performance: 331.589 0.072 +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 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -245985,15 +246022,13 @@ 75: setting nstcomm equal to nstcalcenergy for less overhead 75: 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: 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 @@ -246026,19 +246061,22 @@ 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_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 (89 ms) +75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 75: 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: 0.008 0.004 189.6 +75: Time: 0.009 0.005 190.5 75: (ns/day) (hour/ns) -75: Performance: 366.342 0.066 +75: Performance: 320.514 0.075 +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 (83 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 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 @@ -246081,13 +246119,13 @@ 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: 0.007 0.004 190.6 +75: Time: 0.008 0.004 191.2 75: (ns/day) (hour/ns) -75: Performance: 389.578 0.062 +75: Performance: 346.685 0.069 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 @@ -246101,7 +246139,6 @@ 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: @@ -246110,10 +246147,11 @@ 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: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -246127,22 +246165,21 @@ 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_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 +75: 75: Writing final coordinates. 75: -75: NOTE: 7 % 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: 0.006 0.003 189.7 +75: Time: 0.006 0.003 190.4 75: (ns/day) (hour/ns) -75: Performance: 457.000 0.053 +75: Performance: 438.726 0.055 +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_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 Generated 1 of the 1 non-bonded parameter combinations -75: +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_21.edr as single precision energy file +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 0 time 0.000 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 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 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 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 @@ -246152,6 +246189,7 @@ 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 (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 @@ -246164,9 +246202,9 @@ 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: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -246185,13 +246223,13 @@ 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: 6 % 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: 0.006 0.003 190.5 +75: Time: 0.006 0.003 188.7 75: (ns/day) (hour/ns) -75: Performance: 461.623 0.052 +75: Performance: 457.238 0.052 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 @@ -246205,10 +246243,12 @@ 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: There were 2 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: @@ -246219,8 +246259,6 @@ 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: There were 2 notes 75: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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) @@ -246234,16 +246272,18 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -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_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: 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: 0.007 0.004 190.8 +75: Time: 0.006 0.003 189.3 75: (ns/day) (hour/ns) -75: Performance: 398.087 0.060 +75: Performance: 431.989 0.056 +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: @@ -246257,10 +246297,11 @@ 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: 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 @@ -246269,14 +246310,12 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 75: log). 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: 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: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -246287,16 +246326,18 @@ 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_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: Writing final coordinates. 75: -75: NOTE: 6 % 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: 0.006 0.003 189.3 +75: Time: 0.006 0.003 189.1 75: (ns/day) (hour/ns) -75: Performance: 458.395 0.052 +75: Performance: 439.713 0.055 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: @@ -246313,9 +246354,9 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 75: @@ -246339,27 +246380,27 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (92 ms) -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: 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: 0.006 0.003 189.9 +75: Time: 0.007 0.003 189.3 75: (ns/day) (hour/ns) -75: Performance: 431.142 0.056 +75: Performance: 423.394 0.057 +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: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (2183 ms total) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (71 ms) +75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (2762 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 22 tests from 1 test suite ran. (2345 ms total) +75: [==========] 22 tests from 1 test suite ran. (2836 ms total) 75: [ PASSED ] 22 tests. -75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 3.02 sec +75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 3.72 sec test 76 Start 76: MdrunMpiCoordinationConstraintsTestsOneRank @@ -246393,6 +246434,14 @@ 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_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: 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 @@ -246401,15 +246450,7 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -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: This run will generate roughly 0 Mb of data -76: -76: There were 4 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -246426,9 +246467,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.2 +76: Time: 0.003 0.003 96.7 76: (ns/day) (hour/ns) -76: Performance: 686.647 0.035 +76: Performance: 557.974 0.043 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 @@ -246452,22 +246493,22 @@ 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: 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: 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: There were 4 notes 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: 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: There were 4 notes 76: This run will generate roughly 0 Mb of data 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -246485,9 +246526,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.2 +76: Time: 0.002 0.002 95.1 76: (ns/day) (hour/ns) -76: Performance: 640.461 0.037 +76: Performance: 658.464 0.036 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 @@ -246513,13 +246554,6 @@ 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: 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. @@ -246535,6 +246569,13 @@ 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 @@ -246554,9 +246595,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.4 +76: Time: 0.002 0.002 96.0 76: (ns/day) (hour/ns) -76: Performance: 786.894 0.030 +76: Performance: 692.046 0.035 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 @@ -246576,13 +246617,13 @@ 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_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: 76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -246624,9 +246665,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.4 +76: Time: 0.002 0.002 94.7 76: (ns/day) (hour/ns) -76: Performance: 841.841 0.029 +76: Performance: 723.074 0.033 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: @@ -246646,13 +246687,13 @@ 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_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: 76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -246694,9 +246735,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.3 +76: Time: 0.002 0.002 95.8 76: (ns/day) (hour/ns) -76: Performance: 736.649 0.033 +76: Performance: 666.370 0.036 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: @@ -246716,6 +246757,12 @@ 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: @@ -246725,20 +246772,14 @@ 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_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: 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. @@ -246760,17 +246801,20 @@ 76: 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3518 ms) -76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 76: 76: Writing final coordinates. 76: +76: NOTE: 31 % 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: 0.002 0.002 95.0 +76: Time: 0.003 0.003 96.4 76: (ns/day) (hour/ns) -76: Performance: 812.315 0.030 +76: Performance: 561.637 0.043 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 (7585 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]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -246787,6 +246831,12 @@ 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: @@ -246796,20 +246846,14 @@ 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. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 4 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -246827,9 +246871,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.010 0.011 99.2 +76: Time: 0.002 0.002 96.4 76: (ns/day) (hour/ns) -76: Performance: 139.588 0.172 +76: Performance: 622.282 0.039 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 @@ -246886,9 +246930,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 87.5 +76: Time: 0.002 0.002 94.6 76: (ns/day) (hour/ns) -76: Performance: 694.464 0.035 +76: Performance: 718.353 0.033 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 @@ -246947,9 +246991,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.1 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 905.437 0.027 +76: Performance: 1039.412 0.023 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 @@ -246969,13 +247013,13 @@ 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 @@ -247009,9 +247053,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 94.2 +76: Time: 0.003 0.003 94.9 76: (ns/day) (hour/ns) -76: Performance: 757.574 0.032 +76: Performance: 509.435 0.047 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: @@ -247031,29 +247075,29 @@ 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: 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 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_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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -247071,9 +247115,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.003 93.6 +76: Time: 0.002 0.002 95.7 76: (ns/day) (hour/ns) -76: Performance: 568.478 0.042 +76: Performance: 860.899 0.028 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: @@ -247102,21 +247146,21 @@ 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: 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: This run will generate roughly 0 Mb of data 76: 76: There were 4 notes +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -247133,12 +247177,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.9 +76: Time: 0.002 0.002 95.5 76: (ns/day) (hour/ns) -76: Performance: 699.273 0.034 +76: Performance: 902.387 0.027 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 (3785 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3566 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]: @@ -247158,6 +247202,14 @@ 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_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: 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 @@ -247166,15 +247218,7 @@ 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: 76: This run will generate roughly 0 Mb of data -76: -76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -247192,9 +247236,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 96.6 +76: Time: 0.002 0.003 96.0 76: (ns/day) (hour/ns) -76: Performance: 443.847 0.054 +76: Performance: 584.275 0.041 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 @@ -247211,7 +247255,6 @@ 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: @@ -247221,14 +247264,15 @@ 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_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: This run will generate roughly 0 Mb of data -76: 76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -247247,9 +247291,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.4 +76: Time: 0.002 0.002 95.6 76: (ns/day) (hour/ns) -76: Performance: 801.952 0.030 +76: Performance: 719.527 0.033 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 @@ -247268,15 +247312,9 @@ 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: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 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. @@ -247284,8 +247322,6 @@ 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_2_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 2. @@ -247295,6 +247331,14 @@ 76: 76: 76: There were 4 notes +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -247312,9 +247356,9 @@ 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 93.1 76: (ns/day) (hour/ns) -76: Performance: 1116.050 0.022 +76: Performance: 1030.200 0.023 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 @@ -247344,13 +247388,11 @@ 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]: 76: COM removal frequency is set to (5). @@ -247361,6 +247403,8 @@ 76: 76: 76: There were 4 notes +76: +76: This run will generate roughly 0 Mb of data 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -247378,9 +247422,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.007 28.1 +76: Time: 0.002 0.002 96.6 76: (ns/day) (hour/ns) -76: Performance: 199.430 0.120 +76: Performance: 888.846 0.027 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: @@ -247416,8 +247460,6 @@ 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_2_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 2. @@ -247427,6 +247469,8 @@ 76: 76: 76: There were 4 notes +76: +76: This run will generate roughly 0 Mb of data 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -247444,9 +247488,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.005 98.0 +76: Time: 0.001 0.002 96.3 76: (ns/day) (hour/ns) -76: Performance: 296.197 0.081 +76: Performance: 954.835 0.025 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: @@ -247496,7 +247540,6 @@ 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3622 ms) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: 76: Using 1 MPI process @@ -247511,11 +247554,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 91.3 +76: Time: 0.002 0.002 95.9 76: (ns/day) (hour/ns) -76: Performance: 796.663 0.030 +76: Performance: 784.989 0.031 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 (2817 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]: @@ -247533,8 +247577,8 @@ 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: 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 @@ -247549,9 +247593,9 @@ 76: 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -247569,9 +247613,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.005 97.9 +76: Time: 0.002 0.002 94.6 76: (ns/day) (hour/ns) -76: Performance: 299.654 0.080 +76: Performance: 651.088 0.037 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 @@ -247598,14 +247642,14 @@ 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 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: This run will generate roughly 0 Mb of data -76: 76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -247624,9 +247668,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 97.6 +76: Time: 0.002 0.002 95.7 76: (ns/day) (hour/ns) -76: Performance: 389.320 0.062 +76: Performance: 790.529 0.030 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 @@ -247647,6 +247691,14 @@ 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_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: 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 @@ -247655,15 +247707,7 @@ 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_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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -247681,9 +247725,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.003 96.6 +76: Time: 0.002 0.002 94.3 76: (ns/day) (hour/ns) -76: Performance: 582.232 0.041 +76: Performance: 809.646 0.030 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 @@ -247703,6 +247747,7 @@ 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: @@ -247712,15 +247757,14 @@ 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_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: This run will generate roughly 0 Mb of data +76: 76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -247739,9 +247783,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 97.3 +76: Time: 0.002 0.002 95.4 76: (ns/day) (hour/ns) -76: Performance: 388.902 0.062 +76: Performance: 790.326 0.030 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: @@ -247755,8 +247799,8 @@ 76: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 76: setting nstcomm equal to nstcalcenergy for less overhead 76: -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: @@ -247765,21 +247809,21 @@ 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_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: This run will generate roughly 0 Mb of data -76: 76: There were 3 notes +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -247797,9 +247841,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 97.4 +76: Time: 0.002 0.002 94.0 76: (ns/day) (hour/ns) -76: Performance: 350.532 0.068 +76: Performance: 832.400 0.029 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: @@ -247829,12 +247873,12 @@ 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_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: This run will generate roughly 0 Mb of data 76: 76: There were 3 notes @@ -247851,16 +247895,16 @@ 76: 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3043 ms) 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 97.5 +76: Time: 0.002 0.002 96.2 76: (ns/day) (hour/ns) -76: Performance: 396.971 0.060 +76: Performance: 802.997 0.030 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 (2738 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]: @@ -247888,14 +247932,14 @@ 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 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: This run will generate roughly 0 Mb of data -76: 76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -247914,9 +247958,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 96.9 +76: Time: 0.003 0.003 96.7 76: (ns/day) (hour/ns) -76: Performance: 477.862 0.050 +76: Performance: 499.278 0.048 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 @@ -247971,7 +248015,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.002 96.1 76: (ns/day) (hour/ns) -76: Performance: 694.934 0.035 +76: Performance: 932.152 0.026 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 @@ -247990,8 +248034,14 @@ 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_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: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -248000,12 +248050,6 @@ 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_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: This run will generate roughly 0 Mb of data 76: 76: There were 3 notes @@ -248026,9 +248070,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.3 +76: Time: 0.002 0.002 95.4 76: (ns/day) (hour/ns) -76: Performance: 724.776 0.033 +76: Performance: 853.504 0.028 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 @@ -248064,9 +248108,9 @@ 76: 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -248084,9 +248128,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.1 +76: Time: 0.002 0.002 95.6 76: (ns/day) (hour/ns) -76: Performance: 668.395 0.036 +76: Performance: 728.289 0.033 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: @@ -248106,8 +248150,8 @@ 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: 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 @@ -248116,14 +248160,14 @@ 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 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: This run will generate roughly 0 Mb of data -76: 76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -248142,9 +248186,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.6 +76: Time: 0.002 0.002 95.0 76: (ns/day) (hour/ns) -76: Performance: 902.387 0.027 +76: Performance: 714.686 0.034 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: @@ -248164,8 +248208,8 @@ 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: 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 @@ -248200,12 +248244,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.2 +76: Time: 0.002 0.002 96.1 76: (ns/day) (hour/ns) -76: Performance: 836.583 0.029 +76: Performance: 722.481 0.033 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: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3043 ms) 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 (2955 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]: @@ -248225,6 +248269,14 @@ 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_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 @@ -248233,15 +248285,7 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -248261,7 +248305,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.002 97.1 76: (ns/day) (hour/ns) -76: Performance: 669.266 0.036 +76: Performance: 720.200 0.033 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 @@ -248272,14 +248316,14 @@ 76: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (1) 76: -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: 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: 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 @@ -248288,14 +248332,14 @@ 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 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -248314,9 +248358,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.006 98.6 +76: Time: 0.002 0.002 97.3 76: (ns/day) (hour/ns) -76: Performance: 265.520 0.090 +76: Performance: 725.800 0.033 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 @@ -248345,12 +248389,12 @@ 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_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]: @@ -248379,9 +248423,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.1 +76: Time: 0.002 0.002 96.8 76: (ns/day) (hour/ns) -76: Performance: 799.454 0.030 +76: Performance: 874.215 0.027 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 @@ -248445,9 +248489,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.011 0.011 99.2 +76: Time: 0.002 0.002 96.1 76: (ns/day) (hour/ns) -76: Performance: 136.802 0.175 +76: Performance: 713.197 0.034 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: @@ -248477,14 +248521,14 @@ 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 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. @@ -248511,9 +248555,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.4 +76: Time: 0.002 0.002 96.0 76: (ns/day) (hour/ns) -76: Performance: 816.730 0.029 +76: Performance: 797.591 0.030 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: @@ -248543,13 +248587,13 @@ 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: 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: 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). @@ -248575,14 +248619,14 @@ 76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (3534 ms) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 97.5 +76: Time: 0.002 0.002 96.6 76: (ns/day) (hour/ns) -76: Performance: 398.409 0.060 +76: Performance: 758.787 0.032 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 (3308 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]: @@ -248602,6 +248646,14 @@ 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_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: 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 @@ -248610,15 +248662,7 @@ 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_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: This run will generate roughly 0 Mb of data -76: -76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -248636,9 +248680,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.0 +76: Time: 0.002 0.003 95.7 76: (ns/day) (hour/ns) -76: Performance: 594.595 0.040 +76: Performance: 584.109 0.041 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 @@ -248691,9 +248735,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.5 +76: Time: 0.002 0.002 95.6 76: (ns/day) (hour/ns) -76: Performance: 855.995 0.028 +76: Performance: 703.344 0.034 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 @@ -248706,22 +248750,14 @@ 76: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 76: Setting nstcalcenergy (100) equal to nstenergy (4) 76: -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 76: 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_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: 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 @@ -248730,7 +248766,15 @@ 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_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: This run will generate roughly 0 Mb of data +76: +76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -248748,9 +248792,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 96.2 +76: Time: 0.002 0.002 96.4 76: (ns/day) (hour/ns) -76: Performance: 609.658 0.039 +76: Performance: 803.206 0.030 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 @@ -248772,14 +248816,6 @@ 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_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: 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 @@ -248789,6 +248825,14 @@ 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_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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -248806,9 +248850,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 95.7 +76: Time: 0.002 0.002 95.9 76: (ns/day) (hour/ns) -76: Performance: 683.523 0.035 +76: Performance: 717.767 0.033 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: @@ -248829,6 +248873,7 @@ 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 @@ -248837,14 +248882,13 @@ 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_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: This run will generate roughly 0 Mb of data 76: 76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -248864,9 +248908,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.006 98.6 +76: Time: 0.002 0.002 96.2 76: (ns/day) (hour/ns) -76: Performance: 227.538 0.105 +76: Performance: 683.220 0.035 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: @@ -248886,6 +248930,7 @@ 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: @@ -248895,15 +248940,14 @@ 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_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: This run will generate roughly 0 Mb of data +76: 76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). @@ -248918,17 +248962,17 @@ 76: 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3367 ms) -76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.3 +76: Time: 0.002 0.002 96.6 76: (ns/day) (hour/ns) -76: Performance: 506.836 0.047 +76: Performance: 727.686 0.033 +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3400 ms) 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: [ 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]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -248952,14 +248996,6 @@ 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 @@ -248968,7 +249004,15 @@ 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_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: This run will generate roughly 0 Mb of data +76: +76: There were 4 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -248985,9 +249029,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.4 +76: Time: 0.003 0.003 98.2 76: (ns/day) (hour/ns) -76: Performance: 386.972 0.062 +76: Performance: 475.575 0.050 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 @@ -249044,9 +249088,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 98.2 +76: Time: 0.003 0.003 98.2 76: (ns/day) (hour/ns) -76: Performance: 614.768 0.039 +76: Performance: 569.740 0.042 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 @@ -249065,13 +249109,13 @@ 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_7_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 @@ -249080,12 +249124,12 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: 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]: @@ -249113,9 +249157,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.7 +76: Time: 0.002 0.002 97.8 76: (ns/day) (hour/ns) -76: Performance: 365.375 0.066 +76: Performance: 655.522 0.037 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 @@ -249183,9 +249227,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.3 +76: Time: 0.003 0.003 97.4 76: (ns/day) (hour/ns) -76: Performance: 364.683 0.066 +76: Performance: 542.067 0.044 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: @@ -249253,9 +249297,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.6 +76: Time: 0.002 0.003 98.2 76: (ns/day) (hour/ns) -76: Performance: 623.100 0.039 +76: Performance: 583.721 0.041 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: @@ -249275,13 +249319,13 @@ 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_7_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 @@ -249290,12 +249334,12 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: 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]: @@ -249319,16 +249363,19 @@ 76: 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3135 ms) 76: 76: Writing final coordinates. 76: +76: NOTE: 11 % 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: 0.004 0.004 98.0 +76: Time: 0.002 0.002 97.9 76: (ns/day) (hour/ns) -76: Performance: 396.537 0.061 +76: Performance: 597.188 0.040 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 (4217 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]: @@ -249348,6 +249395,14 @@ 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_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 @@ -249356,15 +249411,7 @@ 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_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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -249382,9 +249429,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.4 +76: Time: 0.003 0.003 98.4 76: (ns/day) (hour/ns) -76: Performance: 351.251 0.068 +76: Performance: 446.808 0.054 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 @@ -249403,6 +249450,14 @@ 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_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 @@ -249411,15 +249466,7 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -249437,9 +249484,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.003 95.3 +76: Time: 0.003 0.003 97.7 76: (ns/day) (hour/ns) -76: Performance: 578.297 0.042 +76: Performance: 570.425 0.042 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 @@ -249468,12 +249515,12 @@ 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_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: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -249502,9 +249549,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 96.8 +76: Time: 0.004 0.004 98.2 76: (ns/day) (hour/ns) -76: Performance: 342.027 0.070 +76: Performance: 406.962 0.059 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 @@ -249524,8 +249571,8 @@ 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: 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 @@ -249568,9 +249615,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.5 +76: Time: 0.002 0.002 97.6 76: (ns/day) (hour/ns) -76: Performance: 335.197 0.072 +76: Performance: 620.527 0.039 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: @@ -249590,8 +249637,8 @@ 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: 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 @@ -249636,7 +249683,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.004 0.004 98.4 76: (ns/day) (hour/ns) -76: Performance: 395.062 0.061 +76: Performance: 378.275 0.063 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: @@ -249666,12 +249713,12 @@ 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_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: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -249696,14 +249743,14 @@ 76: 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3243 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (7519 ms) 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 97.7 +76: Time: 0.011 0.011 99.4 76: (ns/day) (hour/ns) -76: Performance: 363.200 0.066 +76: Performance: 137.526 0.175 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: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 @@ -249759,9 +249806,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.1 +76: Time: 0.011 0.011 99.4 76: (ns/day) (hour/ns) -76: Performance: 497.906 0.048 +76: Performance: 129.558 0.185 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 @@ -249780,14 +249827,6 @@ 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_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: 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 @@ -249796,7 +249835,15 @@ 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_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: This run will generate roughly 0 Mb of data +76: +76: There were 3 notes 76: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 76: log). 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) @@ -249814,9 +249861,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.6 +76: Time: 0.004 0.004 98.5 76: (ns/day) (hour/ns) -76: Performance: 367.577 0.065 +76: Performance: 336.626 0.071 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 @@ -249871,9 +249918,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 96.7 +76: Time: 0.002 0.002 97.6 76: (ns/day) (hour/ns) -76: Performance: 543.598 0.044 +76: Performance: 643.471 0.037 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 @@ -249903,12 +249950,12 @@ 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_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 @@ -249929,9 +249976,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 97.6 +76: Time: 0.004 0.004 98.5 76: (ns/day) (hour/ns) -76: Performance: 427.849 0.056 +76: Performance: 344.784 0.070 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: @@ -249961,12 +250008,12 @@ 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_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 @@ -249987,9 +250034,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 96.9 +76: Time: 0.004 0.004 98.4 76: (ns/day) (hour/ns) -76: Performance: 547.998 0.044 +76: Performance: 359.848 0.067 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: @@ -250041,22 +250088,22 @@ 76: 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3219 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (6279 ms) 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.007 0.007 98.9 +76: Time: 0.011 0.011 99.4 76: (ns/day) (hour/ns) -76: Performance: 205.785 0.117 +76: Performance: 136.902 0.175 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: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (33527 ms total) +76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (44401 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 1 test suite ran. (33642 ms total) +76: [==========] 10 tests from 1 test suite ran. (44483 ms total) 76: [ PASSED ] 10 tests. -76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 34.38 sec +76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 45.05 sec test 77 Start 77: MdrunMpiCoordinationConstraintsTestsTwoRanks @@ -250090,6 +250137,14 @@ 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 @@ -250098,15 +250153,7 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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) @@ -250125,18 +250172,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -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: Average load imbalance: 1.3%. +77: The balanceable part of the MD step is 11%, 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: 37 % 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: 0.007 0.004 188.7 +77: Time: 0.022 0.011 198.2 77: (ns/day) (hour/ns) -77: Performance: 418.647 0.057 +77: Performance: 131.078 0.183 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 @@ -250168,12 +250215,12 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: This run will generate roughly 0 Mb of data 77: 77: There were 4 notes @@ -250191,26 +250238,26 @@ 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_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 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 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: 0.8%. +77: The balanceable part of the MD step is 13%, 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: 75 % 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: 0.012 0.006 193.0 +77: Time: 0.013 0.006 196.9 77: (ns/day) (hour/ns) -77: Performance: 231.071 0.104 +77: Performance: 226.276 0.106 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 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 @@ -250259,9 +250306,7 @@ 77: 77: 77: There were 5 notes -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 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +77: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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 @@ -250273,24 +250318,30 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: +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 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 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: 3.0%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 3.8%. 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: 1.7%. +77: Part of the total run time spent waiting due to load imbalance: 2.1%. 77: 77: -77: NOTE: 27 % of the run time was spent communicating energies, +77: NOTE: 3 % of the run time was spent in domain decomposition, +77: 34 % 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: 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: 0.004 0.002 190.9 +77: Time: 0.012 0.006 196.4 77: (ns/day) (hour/ns) -77: Performance: 780.810 0.031 +77: Performance: 231.306 0.104 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 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -250310,8 +250361,8 @@ 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: 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 @@ -250325,12 +250376,12 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: 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]: @@ -250356,24 +250407,24 @@ 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_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: 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.5%. -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: 1.3%. +77: Average load imbalance: 2.2%. +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: 1.2%. 77: 77: -77: NOTE: 32 % of the run time was spent communicating energies, +77: NOTE: 67 % 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: 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: Time: 0.004 0.002 191.2 +77: Time: 0.034 0.017 198.4 77: (ns/day) (hour/ns) -77: Performance: 769.449 0.031 +77: Performance: 84.801 0.283 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: @@ -250408,12 +250459,12 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: 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]: @@ -250437,26 +250488,26 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. +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: 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: 2.2%. -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: 1.2%. +77: Average load imbalance: 2.6%. +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: 1.4%. 77: 77: -77: NOTE: 74 % of the run time was spent communicating energies, +77: NOTE: 47 % 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: 0.012 0.006 193.7 +77: Time: 0.029 0.015 198.6 77: (ns/day) (hour/ns) -77: Performance: 230.298 0.104 -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: Performance: 100.840 0.238 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: @@ -250522,27 +250573,27 @@ 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_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: 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 49%, 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: 2.5%. +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: 1.3%. 77: 77: -77: NOTE: 12 % of the run time was spent communicating energies, +77: NOTE: 89 % 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: 0.004 0.008 50.7 +77: Time: 0.040 0.020 198.5 77: (ns/day) (hour/ns) -77: Performance: 191.799 0.125 -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: Performance: 73.070 0.328 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 (3629 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (6955 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]: @@ -250602,18 +250653,18 @@ 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 29%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.2%. +77: Average load imbalance: 1.3%. +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: 0.8%. 77: 77: -77: NOTE: 34 % of the run time was spent communicating energies, +77: NOTE: 44 % 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: 0.008 0.004 195.1 +77: Time: 0.022 0.011 198.1 77: (ns/day) (hour/ns) -77: Performance: 353.772 0.068 +77: Performance: 130.719 0.184 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 @@ -250630,13 +250681,13 @@ 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: 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 @@ -250666,28 +250717,28 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 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: 1.5%. -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: 0.9%. +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: 77: -77: NOTE: 44 % of the run time was spent communicating energies, +77: NOTE: 42 % 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: 0.013 0.007 197.0 +77: Time: 0.013 0.007 196.9 77: (ns/day) (hour/ns) -77: Performance: 214.906 0.112 +77: Performance: 223.745 0.107 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 @@ -250719,12 +250770,12 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 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: This run will generate roughly 0 Mb of data 77: 77: There were 4 notes @@ -250732,7 +250783,9 @@ 77: log). 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 +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Using 2 MPI processes 77: 77: Non-default thread affinity set, disabling internal thread affinity 77: @@ -250746,23 +250799,21 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.1%. +77: Average load imbalance: 1.9%. 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: 1.2%. +77: Part of the total run time spent waiting due to load imbalance: 1.1%. 77: 77: -77: NOTE: 29 % of the run time was spent communicating energies, +77: NOTE: 28 % 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: 0.004 0.002 191.4 +77: Time: 0.004 0.002 182.8 77: (ns/day) (hour/ns) -77: Performance: 746.196 0.032 +77: Performance: 709.419 0.034 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 @@ -250773,8 +250824,8 @@ 77: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 77: setting nstcomm equal to nstcalcenergy for less overhead 77: -77: Generating 1-4 interactions: fudge = 0.5 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: @@ -250803,8 +250854,6 @@ 77: This run will generate roughly 0 Mb of data 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_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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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) @@ -250819,22 +250868,24 @@ 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_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: 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 54%, load imbalance is computed from this. +77: Average load imbalance: 1.7%. +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: 77: -77: NOTE: 33 % of the run time was spent communicating energies, +77: NOTE: 78 % 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: 0.004 0.002 190.6 +77: Time: 0.032 0.030 106.9 77: (ns/day) (hour/ns) -77: Performance: 706.855 0.034 +77: Performance: 49.016 0.490 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: @@ -250881,6 +250932,7 @@ 77: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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: 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: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes 77: @@ -250896,19 +250948,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.5%. -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: 0.8%. +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: 77: -77: NOTE: 31 % 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: 0.004 0.002 191.8 +77: Time: 0.004 0.002 189.8 77: (ns/day) (hour/ns) -77: Performance: 681.595 0.035 -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: 700.306 0.034 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 @@ -250929,12 +250980,6 @@ 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_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: @@ -250944,17 +250989,21 @@ 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_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: This run will generate roughly 0 Mb of data -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_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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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) @@ -250973,21 +251022,23 @@ 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 52%, 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: 2.0%. +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: 1.1%. 77: 77: -77: NOTE: 32 % of the run time was spent communicating energies, +77: NOTE: 44 % 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: 0.004 0.002 192.2 +77: Time: 0.013 0.007 196.5 77: (ns/day) (hour/ns) -77: Performance: 644.211 0.037 +77: Performance: 221.369 0.108 +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 (3175 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (6915 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]: @@ -251005,8 +251056,8 @@ 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: 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 @@ -251015,12 +251066,12 @@ 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: 77: This run will generate roughly 0 Mb of data 77: 77: There were 3 notes @@ -251040,13 +251091,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 28 % 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: 0.012 0.006 196.9 +77: Time: 0.022 0.011 198.2 77: (ns/day) (hour/ns) -77: Performance: 241.578 0.099 +77: Performance: 132.419 0.181 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 @@ -251073,12 +251121,12 @@ 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: 77: This run will generate roughly 0 Mb of data 77: 77: There were 3 notes @@ -251100,10 +251148,13 @@ 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: 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: 0.006 0.003 194.3 +77: Time: 0.004 0.002 191.2 77: (ns/day) (hour/ns) -77: Performance: 455.986 0.053 +77: Performance: 661.150 0.036 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -251124,22 +251175,12 @@ 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: 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: 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. @@ -251149,6 +251190,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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) @@ -251162,20 +251213,20 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: 77: Writing final coordinates. 77: -77: NOTE: 14 % of the run time was spent communicating energies, +77: NOTE: 46 % 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 0.003 192.7 +77: Time: 0.051 0.026 198.9 77: (ns/day) (hour/ns) -77: Performance: 583.141 0.041 +77: Performance: 57.532 0.417 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_2_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -251225,8 +251276,6 @@ 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: -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: Using 2 MPI processes 77: 77: Non-default thread affinity set, disabling internal thread affinity @@ -251237,14 +251286,16 @@ 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: 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: 6 % of the run time was spent communicating energies, +77: NOTE: 55 % 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: 0.004 0.002 190.6 +77: Time: 0.036 0.018 198.2 77: (ns/day) (hour/ns) -77: Performance: 791.748 0.030 +77: Performance: 80.526 0.298 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: @@ -251274,12 +251325,12 @@ 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: 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]: @@ -251304,15 +251355,18 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -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: 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: 0.005 0.003 193.3 +77: Time: 0.042 0.021 198.4 77: (ns/day) (hour/ns) -77: Performance: 551.654 0.044 +77: Performance: 68.907 0.348 +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: @@ -251372,18 +251426,21 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2936 ms) 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: 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: 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: 0.006 0.003 193.6 +77: Time: 0.012 0.006 196.2 77: (ns/day) (hour/ns) -77: Performance: 503.173 0.048 -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: Performance: 233.577 0.103 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: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (7155 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]: @@ -251437,9 +251494,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 194.2 +77: Time: 0.030 0.015 198.6 77: (ns/day) (hour/ns) -77: Performance: 446.501 0.054 +77: Performance: 96.144 0.250 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 @@ -251456,8 +251513,8 @@ 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: 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 @@ -251492,12 +251549,14 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.004 195.0 +77: Time: 0.007 0.004 194.2 77: (ns/day) (hour/ns) -77: Performance: 390.368 0.061 +77: Performance: 395.036 0.061 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 +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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 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 @@ -251507,16 +251566,14 @@ 77: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: Setting nstcalcenergy (100) equal to nstenergy (4) 77: -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 Generating 1-4 interactions: fudge = 0.5 -77: Generated 330891 of the 330891 non-bonded parameter combinations +77: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 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: 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: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -251525,12 +251582,12 @@ 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_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 @@ -251547,15 +251604,18 @@ 77: 77: starting mdrun 'spc2' 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: Writing final coordinates. +77: NOTE: 28 % 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: 0.007 0.004 194.0 +77: Time: 0.042 0.021 198.5 77: (ns/day) (hour/ns) -77: Performance: 406.358 0.059 +77: Performance: 69.182 0.347 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 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -251575,7 +251635,6 @@ 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: @@ -251585,14 +251644,15 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). @@ -251607,15 +251667,15 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. +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: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 193.6 +77: Time: 0.007 0.003 194.2 77: (ns/day) (hour/ns) -77: Performance: 442.826 0.054 -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: Performance: 421.554 0.057 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: @@ -251635,8 +251695,8 @@ 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: 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 @@ -251672,10 +251732,13 @@ 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: 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: 0.006 0.003 192.0 +77: Time: 0.020 0.010 197.0 77: (ns/day) (hour/ns) -77: Performance: 494.350 0.049 +77: Performance: 143.435 0.167 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: @@ -251695,8 +251758,8 @@ 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: 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 @@ -251705,12 +251768,12 @@ 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_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 @@ -251732,13 +251795,16 @@ 77: 77: Writing final coordinates. 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: 0.007 0.004 193.9 +77: Time: 0.013 0.006 196.7 77: (ns/day) (hour/ns) -77: Performance: 400.091 0.060 +77: Performance: 230.002 0.104 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 (2732 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3731 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]: @@ -251766,13 +251832,13 @@ 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 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see @@ -251791,10 +251857,13 @@ 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: 0.005 0.003 192.6 +77: Time: 0.026 0.013 197.6 77: (ns/day) (hour/ns) -77: Performance: 523.259 0.046 +77: Performance: 112.396 0.214 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 @@ -251805,14 +251874,14 @@ 77: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: Setting nstcalcenergy (100) equal to nstenergy (1) 77: -77: Generating 1-4 interactions: fudge = 0.5 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: 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 @@ -251843,13 +251912,15 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: +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 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 194.3 +77: Time: 0.021 0.011 198.1 77: (ns/day) (hour/ns) -77: Performance: 477.325 0.050 +77: Performance: 139.374 0.172 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 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -251862,16 +251933,14 @@ 77: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: Setting nstcalcenergy (100) equal to nstenergy (4) 77: -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 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 330891 of the 330891 non-bonded parameter combinations +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: 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: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -251904,16 +251973,19 @@ 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_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 +77: NOTE: 46 % 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: 0.007 0.004 194.9 +77: Time: 0.052 0.026 198.8 77: (ns/day) (hour/ns) -77: Performance: 412.895 0.058 -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: Performance: 56.686 0.423 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 0 time 0.000 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 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 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 4 time 0.016 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 +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 @@ -251930,8 +252002,8 @@ 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: 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 @@ -251940,12 +252012,12 @@ 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_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 @@ -251962,18 +252034,18 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. +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: Writing final coordinates. 77: -77: NOTE: 5 % 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: 0.004 0.002 190.7 +77: Time: 0.069 0.035 199.3 77: (ns/day) (hour/ns) -77: Performance: 784.789 0.031 -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: Performance: 42.541 0.564 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: @@ -251993,8 +252065,8 @@ 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: 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 @@ -252003,12 +252075,12 @@ 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_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 @@ -252025,18 +252097,15 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. +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: 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: 0.004 0.002 179.5 +77: Time: 0.007 0.004 194.8 77: (ns/day) (hour/ns) -77: Performance: 701.862 0.034 -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: Performance: 388.228 0.062 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: @@ -252088,18 +252157,18 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -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: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 190.5 +77: Time: 0.021 0.010 197.9 77: (ns/day) (hour/ns) -77: Performance: 643.976 0.037 +77: Performance: 139.893 0.172 +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 (2732 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4715 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]: @@ -252153,9 +252222,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 194.4 +77: Time: 0.013 0.007 197.5 77: (ns/day) (hour/ns) -77: Performance: 495.225 0.048 +77: Performance: 216.476 0.111 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 @@ -252182,12 +252251,12 @@ 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_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: There were 3 notes @@ -252204,17 +252273,17 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -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 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.002 193.4 +77: Time: 0.013 0.007 197.6 77: (ns/day) (hour/ns) -77: Performance: 607.793 0.039 +77: Performance: 225.082 0.107 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 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 @@ -252258,9 +252327,7 @@ 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_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 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +77: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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 @@ -252273,16 +252340,18 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: +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 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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: Writing final coordinates. 77: -77: NOTE: 12 % 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: 0.004 0.002 193.4 +77: Time: 0.007 0.004 195.3 77: (ns/day) (hour/ns) -77: Performance: 690.921 0.035 +77: Performance: 391.659 0.061 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 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -252302,8 +252371,8 @@ 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: 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 @@ -252312,12 +252381,12 @@ 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_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]: @@ -252348,9 +252417,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.007 197.2 +77: Time: 0.012 0.006 196.3 77: (ns/day) (hour/ns) -77: Performance: 218.469 0.110 +77: Performance: 241.805 0.099 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: @@ -252416,9 +252485,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 193.4 +77: Time: 0.013 0.006 197.3 77: (ns/day) (hour/ns) -77: Performance: 649.270 0.037 +77: Performance: 228.445 0.105 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: @@ -252478,18 +252547,18 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: -77: Writing final coordinates. -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2739 ms) 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: Writing final coordinates. +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.005 195.5 +77: Time: 0.021 0.010 198.2 77: (ns/day) (hour/ns) -77: Performance: 276.620 0.087 +77: Performance: 141.470 0.170 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 (4467 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]: @@ -252507,8 +252576,8 @@ 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: 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 @@ -252543,9 +252612,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.007 195.9 +77: Time: 0.022 0.011 198.1 77: (ns/day) (hour/ns) -77: Performance: 214.820 0.112 +77: Performance: 131.789 0.182 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 @@ -252562,8 +252631,8 @@ 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: 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 @@ -252581,9 +252650,7 @@ 77: This run will generate roughly 0 Mb of data 77: 77: There were 3 notes -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 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +77: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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 @@ -252596,16 +252663,18 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: +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 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, +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: 0.004 0.002 193.2 +77: Time: 0.021 0.011 198.3 77: (ns/day) (hour/ns) -77: Performance: 702.903 0.034 +77: Performance: 138.481 0.173 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 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -252656,18 +252725,18 @@ 77: 77: starting mdrun 'spc2' 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_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 -77: Writing final coordinates. -77: -77: NOTE: 11 % 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: 0.004 0.002 193.6 +77: Time: 0.044 0.022 198.7 77: (ns/day) (hour/ns) -77: Performance: 632.732 0.038 +77: Performance: 66.783 0.359 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 @@ -252697,12 +252766,12 @@ 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_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 @@ -252725,9 +252794,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.006 197.0 +77: Time: 0.021 0.011 198.1 77: (ns/day) (hour/ns) -77: Performance: 227.207 0.106 +77: Performance: 136.873 0.175 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: @@ -252747,7 +252816,6 @@ 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: @@ -252757,14 +252825,15 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). @@ -252782,13 +252851,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 26 % 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: 0.006 0.003 193.6 +77: Time: 0.005 0.002 192.4 77: (ns/day) (hour/ns) -77: Performance: 510.067 0.047 +77: Performance: 592.906 0.040 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 @@ -252842,18 +252911,18 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (6283 ms) 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: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 193.7 +77: Time: 0.021 0.011 198.2 77: (ns/day) (hour/ns) -77: Performance: 507.504 0.047 +77: Performance: 139.797 0.172 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 (2813 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]: @@ -252871,9 +252940,9 @@ 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: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: NVE simulation: will use the initial temperature of 398.997 K for 77: determining the Verlet buffer size @@ -252913,18 +252982,15 @@ 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: 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: 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: 0.008 0.004 192.6 +77: Time: 0.016 0.012 134.5 77: (ns/day) (hour/ns) -77: Performance: 366.844 0.065 +77: Performance: 126.751 0.189 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 @@ -252941,13 +253007,13 @@ 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_7_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 @@ -252956,12 +253022,12 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +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. 77: 77: -77: 77: This run will generate roughly 0 Mb of data 77: 77: There were 4 notes @@ -252977,28 +253043,28 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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: 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: 1.8%. -77: The balanceable part of the MD step is 42%, 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: 1.5%. +77: The balanceable part of the MD step is 29%, 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: 14 % 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: 0.006 0.003 190.9 +77: Time: 0.010 0.005 194.1 77: (ns/day) (hour/ns) -77: Performance: 441.351 0.054 +77: Performance: 297.707 0.081 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 @@ -253015,13 +253081,13 @@ 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_7_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 @@ -253030,12 +253096,12 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -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. 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_7_input.mdp]: @@ -253065,15 +253131,18 @@ 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 62%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.7%. +77: Average load imbalance: 2.1%. +77: The balanceable part of the MD step is 22%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.5%. 77: 77: +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: 0.006 0.003 191.0 +77: Time: 0.008 0.004 193.2 77: (ns/day) (hour/ns) -77: Performance: 453.151 0.053 +77: Performance: 339.455 0.071 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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_7_reference.edr as single precision energy file @@ -253095,13 +253164,13 @@ 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_7_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 @@ -253145,15 +253214,15 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.5%. -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: 0.9%. +77: Average load imbalance: 11.7%. +77: The balanceable part of the MD step is 11%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.3%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 189.2 +77: Time: 0.014 0.007 194.9 77: (ns/day) (hour/ns) -77: Performance: 561.355 0.043 +77: Performance: 204.579 0.117 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 @@ -253177,11 +253246,11 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 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_7_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 @@ -253219,26 +253288,23 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -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: 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: 1.5%. -77: The balanceable part of the MD step is 32%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.5%. -77: +77: Average load imbalance: 1.1%. +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: 0.7%. 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: 0.007 0.004 191.3 +77: Time: 0.022 0.011 196.8 77: (ns/day) (hour/ns) -77: Performance: 418.803 0.057 +77: Performance: 131.482 0.183 +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: @@ -253265,21 +253331,11 @@ 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: 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. 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_7_input.mdp]: 77: COM removal frequency is set to (5). @@ -253290,6 +253346,16 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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) @@ -253302,7 +253368,6 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2866 ms) 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: @@ -253311,17 +253376,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.5%. -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: 0.9%. +77: Average load imbalance: 1.9%. +77: The balanceable part of the MD step is 12%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.2%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.003 189.6 +77: Time: 0.014 0.007 195.1 77: (ns/day) (hour/ns) -77: Performance: 461.295 0.052 +77: Performance: 210.929 0.114 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 (4830 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]: @@ -253374,13 +253440,10 @@ 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: 0.007 0.007 89.8 +77: Time: 0.016 0.008 195.2 77: (ns/day) (hour/ns) -77: Performance: 202.079 0.119 +77: Performance: 182.115 0.132 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 @@ -253398,7 +253461,6 @@ 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 @@ -253407,14 +253469,15 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). @@ -253429,21 +253492,21 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: +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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 77: Writing final coordinates. 77: -77: NOTE: 29 % 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: 0.013 0.007 194.5 +77: Time: 0.008 0.004 190.6 77: (ns/day) (hour/ns) -77: Performance: 222.420 0.108 +77: Performance: 370.517 0.065 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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_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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 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 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 @@ -253459,8 +253522,8 @@ 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: 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 @@ -253469,12 +253532,12 @@ 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_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: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -253504,13 +253567,13 @@ 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: Writing final coordinates. 77: -77: NOTE: 64 % 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: 0.012 0.006 194.3 +77: Time: 0.008 0.004 192.2 77: (ns/day) (hour/ns) -77: Performance: 228.886 0.105 +77: Performance: 342.227 0.070 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: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -253530,8 +253593,8 @@ 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: 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 @@ -253540,12 +253603,12 @@ 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_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: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -253562,7 +253625,6 @@ 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: -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: Using 2 MPI processes 77: 77: Non-default thread affinity set, disabling internal thread affinity @@ -253571,16 +253633,15 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. +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: 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: 0.005 0.003 187.7 +77: Time: 0.012 0.006 193.4 77: (ns/day) (hour/ns) -77: Performance: 567.901 0.042 +77: Performance: 229.227 0.105 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: @@ -253594,7 +253655,6 @@ 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_8.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: @@ -253644,16 +253704,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 45 % 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: 0.045 0.023 197.4 +77: Time: 0.009 0.005 191.0 77: (ns/day) (hour/ns) -77: Performance: 64.412 0.373 -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: 301.067 0.080 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]: @@ -253682,12 +253739,12 @@ 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_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: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -253712,16 +253769,19 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3344 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (5125 ms) 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: 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: 0.019 0.009 195.7 +77: Time: 0.069 0.035 198.4 77: (ns/day) (hour/ns) -77: Performance: 154.725 0.155 +77: Performance: 42.514 0.565 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: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 @@ -253776,10 +253836,13 @@ 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: 0.013 0.007 194.8 +77: Time: 0.007 0.004 190.7 77: (ns/day) (hour/ns) -77: Performance: 219.723 0.109 +77: Performance: 386.353 0.062 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 @@ -253796,8 +253859,8 @@ 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: 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 @@ -253828,15 +253891,18 @@ 77: 77: starting mdrun 'spc2' 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_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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 -77: Writing final coordinates. +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: 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: 0.016 0.008 195.6 +77: Time: 0.064 0.049 131.9 77: (ns/day) (hour/ns) -77: Performance: 175.801 0.137 +77: Performance: 30.058 0.798 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 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -253849,7 +253915,7 @@ 77: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 77: Setting nstcalcenergy (100) equal to nstenergy (4) 77: -77: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 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 330891 of the 330891 non-bonded parameter combinations +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 @@ -253885,20 +253951,23 @@ 77: 77: Using 1 OpenMP thread per MPI process 77: +77: starting mdrun 'spc2' +77: 16 steps, 0.0 ps. 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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 starting mdrun 'spc2' -77: 16 steps, 0.0 ps. -77: +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: Writing final coordinates. 77: +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: 0.006 0.003 190.9 +77: Time: 0.038 0.019 198.0 77: (ns/day) (hour/ns) -77: Performance: 461.329 0.052 +77: Performance: 76.167 0.315 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 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 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 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 @@ -253909,14 +253978,22 @@ 77: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 77: setting nstcomm equal to nstcalcenergy for less overhead 77: -77: Generating 1-4 interactions: fudge = 0.5 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_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 @@ -253925,15 +254002,7 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). 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) @@ -253950,10 +254019,13 @@ 77: 77: Writing final coordinates. 77: +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: 0.016 0.008 195.0 +77: Time: 0.062 0.031 198.5 77: (ns/day) (hour/ns) -77: Performance: 179.751 0.134 +77: Performance: 46.848 0.512 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 @@ -253976,7 +254048,6 @@ 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 @@ -253985,14 +254056,15 @@ 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_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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 77: log). @@ -254007,18 +254079,15 @@ 77: 77: starting mdrun 'spc2' 77: 16 steps, 0.0 ps. -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: Writing final coordinates. 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: 0.006 0.003 190.0 +77: Time: 0.023 0.012 196.2 77: (ns/day) (hour/ns) -77: Performance: 471.552 0.051 +77: Performance: 127.118 0.189 +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: @@ -254076,18 +254145,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.023 0.012 195.9 +77: Time: 0.022 0.011 196.0 77: (ns/day) (hour/ns) -77: Performance: 126.007 0.190 +77: Performance: 127.946 0.188 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: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2572 ms) -77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (29550 ms total) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (6658 ms) +77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (56863 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 10 tests from 1 test suite ran. (29703 ms total) +77: [==========] 10 tests from 1 test suite ran. (57074 ms total) 77: [ PASSED ] 10 tests. -77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 30.55 sec +77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 57.87 sec test 78 Start 78: MdrunFEPTests @@ -254143,7 +254212,7 @@ 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 -285474849 +78: Setting the LD random seed to -528385 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -254182,12 +254251,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.366 0.183 199.9 +78: Time: 0.570 0.285 199.9 78: (ns/day) (hour/ns) -78: Performance: 9.902 2.424 +78: Performance: 6.366 3.770 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 (630 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (803 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]: @@ -254234,7 +254303,7 @@ 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 -34161205 +78: Setting the LD random seed to 1069414875 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -254272,16 +254341,12 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 13 % of the run time was spent in domain decomposition, -78: 0 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.424 0.212 199.9 +78: Time: 0.242 0.121 199.8 78: (ns/day) (hour/ns) -78: Performance: 8.545 2.809 +78: Performance: 14.980 1.602 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 (307 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 (212 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]: @@ -254336,7 +254401,7 @@ 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 -816603139 +78: Setting the LD random seed to -542786627 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -254375,11 +254440,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.311 0.157 197.6 +78: Time: 0.174 0.087 199.7 78: (ns/day) (hour/ns) -78: Performance: 11.527 2.082 +78: Performance: 20.798 1.154 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 (264 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 (154 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]: @@ -254431,7 +254496,7 @@ 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 2138750934 +78: Setting the LD random seed to 1778212831 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -254470,11 +254535,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.251 0.626 200.0 +78: Time: 2.191 1.095 200.0 78: (ns/day) (hour/ns) -78: Performance: 13.946 1.721 +78: Performance: 7.966 3.013 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 (698 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 (1186 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]: @@ -254556,7 +254621,7 @@ 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 -4958785 +78: Setting the LD random seed to 2145369597 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -254593,11 +254658,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.381 0.191 199.7 +78: Time: 1.251 0.626 200.0 78: (ns/day) (hour/ns) -78: Performance: 9.498 2.527 +78: Performance: 2.900 8.277 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 (260 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 (785 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]: @@ -254685,7 +254750,7 @@ 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 -1214275742 +78: Setting the LD random seed to 2147430202 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -254722,11 +254787,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.323 0.162 199.9 +78: Time: 0.797 0.399 199.9 78: (ns/day) (hour/ns) -78: Performance: 11.213 2.140 +78: Performance: 4.549 5.276 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 (213 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 (543 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]: @@ -254768,7 +254833,7 @@ 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 -690225409 +78: Setting the LD random seed to -604774915 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -254805,11 +254870,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.101 0.051 199.4 +78: Time: 0.091 0.045 199.5 78: (ns/day) (hour/ns) -78: Performance: 35.887 0.669 +78: Performance: 39.958 0.601 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 (100 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 (129 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]: @@ -254849,11 +254914,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.090 0.045 199.4 +78: Time: 0.079 0.040 199.4 78: (ns/day) (hour/ns) -78: Performance: 40.167 0.598 +78: Performance: 45.669 0.526 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 -58990630 +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 -642908967 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -254886,7 +254951,7 @@ 78: Estimate for the relative computational load of the PME mesh part: 0.88 78: 78: This run will generate roughly 0 Mb of data -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (96 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (85 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]: @@ -254936,7 +255001,7 @@ 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 -34305 +78: Setting the LD random seed to -1628078467 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -254973,11 +255038,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.201 0.101 199.7 +78: Time: 0.218 0.109 199.8 78: (ns/day) (hour/ns) -78: Performance: 18.016 1.332 +78: Performance: 16.622 1.444 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 (170 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 (158 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]: @@ -255027,7 +255092,7 @@ 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 -876093717 +78: Setting the LD random seed to 1039138271 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -255064,17 +255129,17 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.091 0.046 199.5 +78: Time: 0.107 0.054 199.6 78: (ns/day) (hour/ns) -78: Performance: 39.595 0.606 +78: Performance: 33.815 0.710 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 (103 ms) -78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (2848 ms total) +78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (4165 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 10 tests from 1 test suite ran. (2958 ms total) +78: [==========] 10 tests from 1 test suite ran. (4308 ms total) 78: [ PASSED ] 10 tests. -78/81 Test #78: MdrunFEPTests .................................. Passed 3.91 sec +78/81 Test #78: MdrunFEPTests .................................. Passed 5.32 sec test 79 Start 79: MdrunPullTests @@ -255131,15 +255196,12 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 11 % 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: 0.054 0.027 199.2 +79: Time: 0.095 0.047 199.5 79: (ns/day) (hour/ns) -79: Performance: 67.385 0.356 +79: Performance: 38.216 0.628 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 (788 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 (643 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -255188,11 +255250,11 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.086 0.043 199.5 +79: Time: 0.070 0.035 199.4 79: (ns/day) (hour/ns) -79: Performance: 42.336 0.567 +79: Performance: 51.989 0.462 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 (688 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 (471 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -255243,15 +255305,15 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 13 % of the run time was spent in pair search, +79: NOTE: 15 % 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: 0.100 0.050 199.6 +79: Time: 0.085 0.043 199.5 79: (ns/day) (hour/ns) -79: Performance: 36.065 0.665 +79: Performance: 42.348 0.567 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 (789 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 (463 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -255301,18 +255363,21 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 30 % 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: 0.155 0.078 199.7 +79: Time: 0.069 0.035 199.3 79: (ns/day) (hour/ns) -79: Performance: 23.350 1.028 +79: Performance: 52.209 0.460 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 (711 ms) -79: [----------] 4 tests from PullTest/PullIntegrationTest (2978 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 (480 ms) +79: [----------] 4 tests from PullTest/PullIntegrationTest (2060 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 4 tests from 1 test suite ran. (3069 ms total) +79: [==========] 4 tests from 1 test suite ran. (2196 ms total) 79: [ PASSED ] 4 tests. -79/81 Test #79: MdrunPullTests ................................. Passed 3.87 sec +79/81 Test #79: MdrunPullTests ................................. Passed 3.38 sec test 80 Start 80: MdrunSimulatorComparison @@ -255325,7 +255390,7 @@ 80: 80: YOU HAVE 82 DISABLED TESTS 80: -80/81 Test #80: MdrunSimulatorComparison ....................... Passed 0.82 sec +80/81 Test #80: MdrunSimulatorComparison ....................... Passed 1.19 sec test 81 Start 81: MdrunVirtualSiteTests @@ -255351,11 +255416,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: @@ -255368,6 +255428,11 @@ 81: You might want to consider using PME electrostatics. 81: 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: 81: This run will generate roughly 0 Mb of data 81: @@ -255384,33 +255449,39 @@ 81: 81: starting mdrun 'Virtual sites test system in vacuo' 81: 8 steps, 0.0 ps. +81: Reading virtual site types... +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 +81: Reading virtual site types... 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 3.9%. -81: The balanceable part of the MD step is 22%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.9%. +81: Average load imbalance: 5.9%. +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: 2.9%. 81: 81: -81: NOTE: 85 % of the run time was spent communicating energies, +81: NOTE: 47 % 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: 0.038 0.019 198.5 +81: Time: 0.023 0.012 198.0 81: (ns/day) (hour/ns) -81: Performance: 40.262 0.596 +81: Performance: 65.868 0.364 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 virtual site types... 81: trr version: GMX_trn_file (single precision) 81: 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: +81: Generated 3 of the 6 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -255435,29 +255506,26 @@ 81: 81: 81: There were 4 notes -81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (46 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (0 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 -81: Generated 3 of the 6 non-bonded parameter combinations +81: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +81: log). +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 +81: +81: Non-default thread affinity set, disabling internal thread affinity 81: 81: Excluding 3 bonded neighbours molecule type 'VSTEST' 81: 81: Cleaning up constraints and constant bonded interactions with virtual sites 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -81: log). +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: Can not increase nstlist because an NVE ensemble is used -81: Using 2 MPI processes 81: -81: Non-default thread affinity set, disabling internal thread affinity 81: 81: Using 1 OpenMP thread per MPI process 81: -81: Reading virtual site types... 81: starting mdrun 'Virtual sites test system in vacuo' 81: 8 steps, 0.0 ps. 81: @@ -255466,26 +255534,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 5.3%. -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: 2.6%. +81: Average load imbalance: 6.7%. +81: The balanceable part of the MD step is 48%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 3.2%. 81: 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: 0.004 0.002 189.5 +81: Time: 0.004 0.002 189.1 81: (ns/day) (hour/ns) -81: Performance: 394.305 0.061 -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: Performance: 372.423 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: -81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (50 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (36 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]: @@ -255543,23 +255608,25 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 74 % 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: 0.057 0.031 183.3 +81: Time: 0.004 0.002 189.3 81: (ns/day) (hour/ns) -81: Performance: 24.919 0.963 +81: Performance: 410.405 0.058 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 virtual site types... 81: -81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (86 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 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: +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (36 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 +81: Generated 3 of the 6 non-bonded parameter combinations +81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -255570,8 +255637,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_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 @@ -255615,20 +255680,25 @@ 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: Reading virtual site types... +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (48 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: NOTE: 36 % of the run time was spent communicating energies, +81: NOTE: 46 % 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: 0.005 0.003 192.0 +81: Time: 0.021 0.010 197.4 81: (ns/day) (hour/ns) -81: Performance: 298.658 0.080 +81: Performance: 74.134 0.324 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: Generated 3 of the 6 non-bonded parameter combinations 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 @@ -255639,15 +255709,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (59 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 -81: Generated 3 of the 6 non-bonded parameter combinations -81: Reading virtual site types... -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: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -255656,6 +255717,13 @@ 81: error significantly. 81: 81: +81: Excluding 3 bonded neighbours molecule type 'VSTEST' +81: +81: Cleaning up constraints and constant bonded interactions with virtual sites +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -255663,9 +255731,6 @@ 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 0.709 nm, buffer size 0.009 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm @@ -255688,24 +255753,24 @@ 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. -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: -81: Reading virtual site types... -81: -81: NOTE: 28 % 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: 0.019 0.010 197.6 +81: Time: 0.003 0.002 187.9 81: (ns/day) (hour/ns) -81: Performance: 80.836 0.297 +81: Performance: 431.443 0.056 +81: Reading virtual site types... +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (63 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 +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: 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: -81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (39 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -255736,9 +255801,6 @@ 81: 81: 81: There were 5 notes -81: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -81: log). -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: Excluding 3 bonded neighbours molecule type 'VSTEST' 81: @@ -255753,35 +255815,38 @@ 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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +81: log). +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 81: -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: Using 2 MPI processes 81: 81: Non-default thread affinity set, disabling internal thread affinity 81: 81: Using 1 OpenMP thread per MPI process 81: +81: Reading virtual site types... 81: starting mdrun 'Virtual sites test system in vacuo' 81: 8 steps, 0.0 ps. 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: 0.003 0.002 188.4 +81: Time: 0.004 0.002 190.2 81: (ns/day) (hour/ns) -81: Performance: 430.645 0.056 +81: Performance: 393.022 0.061 +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: 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: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (53 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (107 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]: @@ -255805,6 +255870,13 @@ 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: Number of degrees of freedom in T-Coupling group System is 45.00 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -255812,11 +255884,6 @@ 81: the energy error is approximated. In most cases this does not affect the 81: error significantly. 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: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -255824,8 +255891,6 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 5 notes 81: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 81: log). @@ -255840,27 +255905,33 @@ 81: 81: starting mdrun 'Virtual sites test system in vacuo' 81: 8 steps, 0.0 ps. +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: 81: 81: Writing final coordinates. 81: -81: NOTE: 32 % 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: 0.003 0.002 189.0 +81: Time: 0.004 0.002 189.4 81: (ns/day) (hour/ns) -81: Performance: 437.197 0.055 -81: Reading virtual site types... +81: Performance: 379.199 0.063 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: 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_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: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (48 ms) +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (43 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 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: +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 @@ -255874,23 +255945,8 @@ 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: Generated 3 of the 6 non-bonded parameter combinations -81: -81: Excluding 3 bonded neighbours molecule type 'VSTEST' 81: Number of degrees of freedom in T-Coupling group System is 45.00 81: -81: Cleaning up constraints and constant bonded interactions with virtual sites -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 @@ -255904,6 +255960,15 @@ 81: 81: 81: There were 5 notes +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 81: log). 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) @@ -255915,35 +255980,28 @@ 81: 81: Using 1 OpenMP thread per MPI process 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_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: 81: starting mdrun 'Virtual sites test system in vacuo' 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: -81: NOTE: 32 % of the run time was spent communicating energies, +81: NOTE: 76 % 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 0.002 189.6 +81: Time: 0.035 0.022 161.6 81: (ns/day) (hour/ns) -81: Performance: 382.871 0.063 +81: Performance: 35.449 0.677 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: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (48 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 -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: 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: -81: This run will generate roughly 0 Mb of data +81: Reading virtual site types... +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (80 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -255954,6 +256012,13 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_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: +81: This run will generate roughly 0 Mb of data 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_9_input.mdp]: @@ -255978,46 +256043,50 @@ 81: 81: Using 1 OpenMP thread per MPI process 81: +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: 81: starting mdrun 'Virtual sites test system in vacuo' 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. -81: Reading virtual site types... -81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (48 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (0 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 -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: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 18.3%. -81: The balanceable part of the MD step is 51%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 9.4%. +81: Average load imbalance: 4.9%. +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: 2.2%. 81: -81: NOTE: 9.4 % 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: 92 % 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: 0.035 0.018 198.0 +81: Time: 0.004 0.002 190.7 81: (ns/day) (hour/ns) -81: Performance: 44.210 0.543 +81: Performance: 339.703 0.071 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: +81: Reading virtual site types... +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (54 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (0 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_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_12_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' @@ -256033,16 +256102,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_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_12_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_12_input.mdp]: @@ -256073,24 +256132,34 @@ 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. +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: -81: NOTE: 33 % of the run time was spent communicating energies, +81: +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: 0.004 0.002 190.2 +81: Time: 0.004 0.002 189.3 81: (ns/day) (hour/ns) -81: Performance: 385.724 0.062 +81: Performance: 402.628 0.060 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: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (43 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 +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_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: +81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_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_13_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (4) +81: +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (48 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 81: Generated 3 of the 6 non-bonded parameter combinations 81: 81: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -256106,16 +256175,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_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_13_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_13_input.mdp]: @@ -256136,8 +256195,6 @@ 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: -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: Using 2 MPI processes 81: 81: Non-default thread affinity set, disabling internal thread affinity @@ -256148,23 +256205,25 @@ 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (72 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 +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_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: 81: -81: NOTE: 33 % 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: 0.004 0.002 190.2 +81: Time: 0.004 0.012 33.9 81: (ns/day) (hour/ns) -81: Performance: 419.296 0.057 +81: Performance: 63.712 0.377 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 virtual site types... -81: -81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (35 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 81: 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]: @@ -256177,38 +256236,38 @@ 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: 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 81: error significantly. 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: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 notes 81: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 81: log). 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: +81: Excluding 3 bonded neighbours molecule type 'VSTEST' +81: +81: Cleaning up constraints and constant bonded interactions with virtual sites +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: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 81: 81: Using 2 MPI processes @@ -256221,24 +256280,25 @@ 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (99 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 +81: Reading virtual site types... 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 15 % 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 0.002 190.7 +81: Time: 0.004 0.014 29.2 81: (ns/day) (hour/ns) -81: Performance: 435.824 0.055 +81: Performance: 54.693 0.439 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: -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 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: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (33 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 +81: Generated 3 of the 6 non-bonded parameter combinations 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]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -256249,6 +256309,13 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: +81: Excluding 3 bonded neighbours molecule type 'VSTEST' +81: +81: Cleaning up constraints and constant bonded interactions with virtual sites +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +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_16_input.mdp]: @@ -256264,14 +256331,9 @@ 81: 81: 81: There were 4 notes -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: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -81: +81: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see +81: log). +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: 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 @@ -256279,9 +256341,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see -81: log). -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: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 81: 81: Using 2 MPI processes @@ -256294,41 +256353,26 @@ 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. +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: 81: -81: NOTE: 69 % of the run time was spent communicating energies, +81: NOTE: 87 % 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: 0.012 0.006 194.7 +81: Time: 0.024 0.022 109.8 81: (ns/day) (hour/ns) -81: Performance: 127.050 0.189 +81: Performance: 35.245 0.681 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: 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_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 virtual site types... 81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (33 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (71 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 -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: -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 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -256339,6 +256383,7 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Generated 3 of the 6 non-bonded parameter combinations 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_18_input.mdp]: @@ -256357,6 +256402,20 @@ 81: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 81: log). 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: +81: Excluding 3 bonded neighbours molecule type 'VSTEST' +81: +81: Cleaning up constraints and constant bonded interactions with virtual sites +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: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 81: 81: Using 2 MPI processes @@ -256369,39 +256428,24 @@ 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. +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: -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: 0.003 0.002 190.8 +81: Time: 0.004 0.002 190.7 81: (ns/day) (hour/ns) -81: Performance: 472.646 0.051 -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: 383.976 0.063 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 virtual site types... 81: +81: Reading virtual site types... 81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (34 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (39 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 -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: -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 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -256427,6 +256471,21 @@ 81: 81: 81: There were 4 notes +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: +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 81: log). 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) @@ -256443,38 +256502,23 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 32 % 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: 0.004 0.002 191.3 81: (ns/day) (hour/ns) -81: Performance: 371.786 0.065 -81: Reading virtual site types... +81: Performance: 392.148 0.061 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 virtual site types... 81: 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: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (37 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (63 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 -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: -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: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -256485,6 +256529,7 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Generated 3 of the 6 non-bonded parameter combinations 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_20_input.mdp]: @@ -256500,6 +256545,20 @@ 81: 81: 81: There were 4 notes +81: +81: Excluding 3 bonded neighbours molecule type 'VSTEST' +81: +81: Cleaning up constraints and constant bonded interactions with virtual sites +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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 81: log). 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) @@ -256511,29 +256570,29 @@ 81: 81: Using 1 OpenMP thread per MPI process 81: -81: Reading virtual site types... -81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (22 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 -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: 81: starting mdrun 'Virtual sites test system in vacuo' 81: 8 steps, 0.0 ps. 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: 0.003 0.002 191.0 +81: Time: 0.004 0.002 192.0 81: (ns/day) (hour/ns) -81: Performance: 448.685 0.053 +81: Performance: 373.425 0.064 +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 virtual site types... +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_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: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (8 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (48 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/23 @@ -256545,16 +256604,6 @@ 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_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_27_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' @@ -256570,6 +256619,16 @@ 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 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_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_27_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_27_input.mdp]: @@ -256598,27 +256657,42 @@ 81: 81: starting mdrun 'Virtual sites test system in vacuo' 81: 8 steps, 0.0 ps. +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: 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 58 % 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 0.002 191.7 +81: Time: 0.036 0.018 198.9 81: (ns/day) (hour/ns) -81: Performance: 376.724 0.064 -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: +81: Performance: 42.533 0.564 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: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (21 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 81: Reading virtual site types... 81: +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (43 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 +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: +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 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_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 @@ -256628,15 +256702,8 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_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: 81: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_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 @@ -256650,14 +256717,6 @@ 81: 81: 81: There were 4 notes -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: Compiled SIMD: SSE4.1, but for this host/run AVX_256 might be better (see 81: log). 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) @@ -256673,23 +256732,33 @@ 81: 8 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: Reading virtual site types... 81: 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: 0.004 0.002 191.2 +81: Time: 0.004 0.002 190.9 81: (ns/day) (hour/ns) -81: Performance: 365.884 0.066 -81: Reading virtual site types... +81: Performance: 387.696 0.062 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: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (25 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 -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_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 virtual site types... +81: +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (48 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_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_29_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: 81: Generated 3 of the 6 non-bonded parameter combinations 81: @@ -256706,16 +256775,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_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_29_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_29_input.mdp]: @@ -256747,22 +256806,17 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 10 % 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: 0.012 0.006 196.7 +81: Time: 0.003 0.002 189.4 81: (ns/day) (hour/ns) -81: Performance: 124.913 0.192 -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: Performance: 426.897 0.056 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: Reading virtual site types... 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (25 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (36 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -256775,24 +256829,29 @@ 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 (818 ms total) +81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1181 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 37 tests from 2 test suites ran. (981 ms total) +81: [==========] 37 tests from 2 test suites ran. (1376 ms total) 81: [ PASSED ] 37 tests. -81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 1.74 sec +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_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 2.24 sec 100% tests passed, 0 tests failed out of 81 Label Time Summary: -GTest = 235.56 sec*proc (79 tests) -IntegrationTest = 83.74 sec*proc (23 tests) -MpiTest = 115.96 sec*proc (19 tests) -QuickGpuTest = 30.06 sec*proc (15 tests) -SlowTest = 106.67 sec*proc (13 tests) -UnitTest = 45.16 sec*proc (43 tests) +GTest = 238.08 sec*proc (79 tests) +IntegrationTest = 62.52 sec*proc (23 tests) +MpiTest = 138.02 sec*proc (19 tests) +QuickGpuTest = 21.27 sec*proc (15 tests) +SlowTest = 145.16 sec*proc (13 tests) +UnitTest = 30.40 sec*proc (43 tests) -Total Test time (real) = 236.42 sec +Total Test time (real) = 238.29 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 \ @@ -256981,7 +257040,7 @@ -- Configuring done -- Generating done -- Build files have been written to: /build/reproducible-path/gromacs-2022.5/build/documentation -/usr/bin/make -j16 manual -C build/documentation +/usr/bin/make -j15 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 manual @@ -256991,441 +257050,448 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/manual/CMakeFiles/manual.dir/all make[3]: Entering 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/depend +make[4]: Entering 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/depend +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends 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/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 && /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/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/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/p2p_send_recv.cpp.o -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/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/int-mat.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/int-mat.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/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/mdpar.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/mdpar.png -[ 0%] 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/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 +[ 2%] Built target thread_mpi /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +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]: 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= -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/parsort.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/parsort.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-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 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 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/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/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/muParserBytecode.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/muparser/src/muParserBytecode.cpp cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E 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/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.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/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 -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/plots/int-mat.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/int-mat.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/mdpar.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/mdpar.png 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 /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/containers.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/containers.rst -[ 1%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/dd-cells.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-cells.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/parsort.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/parsort.png cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/documentation-generation.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/documentation-generation.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/dd-tric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-tric.png -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/flowchart.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/flowchart.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/contribute.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/contribute.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png +[ 4%] Built target tng_io_zlib +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/formatting.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.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/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.png cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/gitlab-ci.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/gitlab-ci.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/dd-cells.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-cells.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/index.rst +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/flowchart.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/flowchart.png cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/infrastructure.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/infrastructure.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/lincs.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png 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/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png -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/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/collective.cpp -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/known-issues.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/known-issues.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/language-features.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/language-features.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/nstric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/nstric.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/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/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/documentation/docs && /usr/bin/gm convert 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-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/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/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/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/lincs.png 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/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/redmine-states.png /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/redmine-states.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/relocatable-binaries.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/relocatable-binaries.rst +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/nstric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/nstric.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/par-lincs2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/par-lincs2.png cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy 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-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/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/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/tools.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/tools.rst -cd 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/build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/xvgr.png -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/analysis/plots/ngmxdump.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/ngmxdump.png -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/analysis/plots/phipsi.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/phipsi.png cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy 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/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/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/muparser/src/muParserTokenReader.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/algorithms/constraint-algorithms.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/constraint-algorithms.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png 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/simulated-annealing.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/simulated-annealing.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png 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/stochastic-dynamics.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/stochastic-dynamics.rst 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/brownian-dynamics.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/brownian-dynamics.rst 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/energy-minimization.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/energy-minimization.rst 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/normal-mode-analysis.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/normal-mode-analysis.rst 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/free-energy-calculations.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/free-energy-calculations.rst -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/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/muparser/src/muParserError.cpp +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/algorithms/replica-exchange.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/replica-exchange.rst 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/essential-dynamics.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/essential-dynamics.rst 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/expanded-ensemble.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/expanded-ensemble.rst 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/parallelization-domain-decomp.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/parallelization-domain-decomp.rst +[ 4%] Built target scanner 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.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions.rst 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/bonded-interactions.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/bonded-interactions.rst 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/force-field.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/force-field.rst @@ -257434,7 +257500,6 @@ 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/long-range-electrostatics.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-electrostatics.rst 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/long-range-vdw.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-vdw.rst 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/nonbonded-interactions.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/nonbonded-interactions.rst -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/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/muparser/src/muParserInt.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/functions/polarization.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/polarization.rst 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/restraints.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/restraints.rst 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.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special.rst @@ -257451,10 +257516,8 @@ 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/tabulated-interaction-functions.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/tabulated-interaction-functions.rst 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/qmmm.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/qmmm.rst 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/vmd-imd.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/vmd-imd.rst -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/reference-manual/special/membrane-embedding.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/membrane-embedding.rst 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/mimic-qmmm.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/mimic-qmmm.rst -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/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/muparser/src/muParserTokenReader.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/density-guided-simulation.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/density-guided-simulation.rst 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.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis.rst 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/using-groups.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/using-groups.rst @@ -257485,24 +257548,22 @@ 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 -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/algorithms/plots/flowchart.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/flowchart.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/free1.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free1.pdf -[ 4%] Built target linearalgebra 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/free2.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free2.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/leapfrog.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.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/lincs.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.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/maxwell.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.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/algorithms/plots/mpmd-pme.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/mpmd-pme.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/nstric.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.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/par-lincs2.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf -[ 4%] Built target scanner 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/pbctric.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.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/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.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/truncoct.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.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/verlet-drift.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.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/angle.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf +[ 4%] 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/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.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/chain.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/chain.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/dummies.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf @@ -257516,12 +257577,15 @@ 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 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-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 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 +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/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 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/tetra-im.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/tetra-im.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/vcrf.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vcrf.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/vsite-4fdn.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vsite-4fdn.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/awh-invN.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-invN.pdf @@ -257548,12 +257612,9 @@ 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/msdwater.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/msdwater.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/analysis/plots/ngmxdump.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/ngmxdump.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/analysis/plots/phipsi.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/phipsi.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/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.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/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.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/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 10%] Built target sphinx-image-conversion 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 @@ -257561,12 +257622,10 @@ 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' -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' -[ 35%] Built target mdrun_objlib [ 35%] Built target sphinx-input make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' [ 36%] Built target tng_io_obj @@ -258016,12 +258075,6 @@ 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/gmxana/gmx_cluster.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_cluster.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_cluster.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 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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 */ @@ -258067,6 +258120,12 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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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-isystem /build/reproducible-path/gromacs-2022.5/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_dipoles.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_dipoles.cpp 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_disre.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_disre.cpp 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_do_dssp.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_do_dssp.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_do_dssp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_do_dssp.cpp @@ -258435,21 +258494,6 @@ 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/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 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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/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_position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_position.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/sm_position.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 -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/sm_same.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_same.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/sm_same.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); @@ -258460,6 +258504,7 @@ /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 -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/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 = double; AllocatorType = std::allocator; Enum = StatePullGroupEntry]': /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: warning: 'this' pointer is null [-Wnonnull] 828 | vector->resize(numElemInTheFile); @@ -258474,7 +258519,6 @@ /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 = 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/sm_simple.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_simple.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/sm_simple.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 = int; 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); @@ -258482,7 +258526,7 @@ /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/symrec.cpp.o -MF CMakeFiles/libgromacs.dir/selection/symrec.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/symrec.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/symrec.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 -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 = int; AllocatorType = std::allocator; Enum = StateEnergyEntry]': /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: warning: 'this' pointer is null [-Wnonnull] 828 | vector->resize(numElemInTheFile); @@ -258490,6 +258534,7 @@ /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 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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/selectionoptionmanager.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectionoptionmanager.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); @@ -258497,6 +258542,8 @@ /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 = float; _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 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-Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selelem.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selelem.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 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-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/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 = int; 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); @@ -258511,6 +258558,8 @@ /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 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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/selection/selvalue.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selvalue.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selvalue.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); @@ -258518,6 +258567,16 @@ /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 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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 +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 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CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so -lm ../../lib/libmuparser.so.2.3.4 /usr/lib/x86_64-linux-gnu/liblapack.so -lm cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgromacs.so.7.0.0 ../../lib/libgromacs.so.7 ../../lib/libgromacs.so @@ -258554,7 +258613,7 @@ 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 @@ -291710,7 +291769,7 @@ pe1/urw/times/utmb8a.pfb> -Output written on gromacs.pdf (699 pages, 12788702 bytes). +Output written on gromacs.pdf (699 pages, 12788700 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) @@ -293781,7 +293840,7 @@ pe1/urw/times/utmb8a.pfb> -Output written on gromacs.pdf (706 pages, 13061527 bytes). +Output written on gromacs.pdf (706 pages, 13061523 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) @@ -295847,7 +295906,7 @@ pe1/urw/times/utmb8a.pfb> -Output written on gromacs.pdf (706 pages, 13061524 bytes). +Output written on gromacs.pdf (706 pages, 13061518 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' [100%] Built target pdf @@ -295864,7 +295923,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -j16 man -C build/documentation +/usr/bin/make -j15 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 man @@ -295874,143 +295933,143 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/man.dir/all make[3]: Entering 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/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/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/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[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' /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/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 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 /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= +/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 /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/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 _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/tng_io_zlib.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/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' -/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' -/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/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= -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 make[4]: Leaving 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= -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 src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/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' -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/gromacs/selection/CMakeFiles/scanner.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 /build/reproducible-path/gromacs-2022.5/build/documentation/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/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/programs/CMakeFiles/gmx_objlib.dir/build.make 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/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= +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 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]: 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]: 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 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' +/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/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/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' -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]: 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/build -make[4]: Nothing to be done for '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/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' -[ 0%] Built target scanner -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]: 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/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -[ 0%] Built target lmfit_objlib +/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' 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/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' [ 1%] Built target gmx_objlib -/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' +[ 1%] Built target scanner +[ 1%] Built target release-version-info +[ 2%] Built target tng_io_obj +[ 4%] Built target tng_io_zlib +/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' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.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/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/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +[ 4%] Built target lmfit_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/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= +/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/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 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'/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/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/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend 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/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[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= +/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' 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' -[ 1%] Built target view_objlib -[ 2%] Built target tng_io_obj -/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/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/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 '_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/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 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 8%] Built target sphinx-image-conversion -[ 10%] Built target tng_io_zlib -[ 10%] Built target linearalgebra -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 10%] Built target release-version-info -/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/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= -[ 11%] Built target muparser -[ 13%] Built target thread_mpi +/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' -[ 13%] Built target mdrun_objlib -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 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'/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 +[ 5%] Built target linearalgebra +[ 7%] Built target muparser +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' +[ 7%] Built target mdrun_objlib +[ 7%] Built target view_objlib +[ 13%] Built target sphinx-image-conversion [ 38%] Built target sphinx-input-rst /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend +[ 39%] Built target modularsimulator 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' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +/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' 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 -[ 39%] Built target modularsimulator -/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/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= +[ 39%] Built target sphinx-input 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/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' @@ -296045,14 +296104,14 @@ 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' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -j16 webpage -C build/documentation +/usr/bin/make -j15 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 webpage @@ -296063,162 +296122,162 @@ make[3]: Entering 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/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 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/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/gmx_objlib.dir/DependInfo.cmake --color= -/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/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' 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 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 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= -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/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/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' +/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/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' +/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= +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= +/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/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/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/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/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 src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering 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]: 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 CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/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' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.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 +/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/programs/CMakeFiles/gmx_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/depend +/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' -make[4]: Nothing to be done for '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/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]: 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 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' 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/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Leaving 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 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' [ 1%] Built target gmx_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' [ 1%] Built target scanner -[ 1%] Built target release-version-info -/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/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 _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -[ 2%] Built target tng_io_obj -[ 4%] Built target thread_mpi -/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 /build/reproducible-path/gromacs-2022.5/build/documentation/_deps/muparser-build/CMakeFiles/muparser.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= -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -[ 5%] Built target tng_io_zlib -/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 -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 && /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-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +/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]: 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' -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/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/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]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.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]: 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' -/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/programs/CMakeFiles/mdrun_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 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 /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/gromacs/linearalgebra/CMakeFiles/linearalgebra.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' -[ 7%] Built target muparser -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -[ 7%] Built target lmfit_objlib +[ 2%] Built target tng_io_obj 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' -make[4]: Entering 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]: 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]: 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]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 7%] Built target mdrun_objlib +/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 -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.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-image-conversion.dir/DependInfo.cmake --color= +[ 2%] Built target lmfit_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-source-timestamp.dir/DependInfo.cmake --color= +[ 2%] Built target release-version-info +[ 4%] Built target thread_mpi +/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 +[ 4%] Built target linearalgebra +[ 4%] Built target mdrun_objlib +[ 5%] Built target muparser +[ 5%] Built target view_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 linearalgebra -[ 7%] Built target view_objlib -[ 13%] Built target sphinx-image-conversion -[ 37%] Built target sphinx-input-rst +[ 7%] Built target tng_io_zlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -/usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend -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 && /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= +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]: 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/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' +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]: 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 /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' +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]: 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 -/usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.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 'docs/CMakeFiles/sphinx-input.dir/build'. +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 +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 +/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' +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' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +[ 13%] Built target sphinx-image-conversion /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 +[ 37%] Built target sphinx-input-rst +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' [ 37%] Built target doxygen-source-timestamp -[ 37%] Built target sphinx-input +/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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. +[ 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-version make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 37%] Built target doxygen-version +/usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/build /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' +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' +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= -[ 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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' @@ -296284,7 +296343,7 @@ 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 @@ -296444,14 +296503,14 @@ 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/dep-graphs-dot.dir/DependInfo.cmake --color= 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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-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/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build +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 cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake -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 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... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. @@ -296471,12 +296530,12 @@ 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' /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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /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]: 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 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. @@ -298355,98 +298414,98 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j16 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2022.5/debian/tmp +/usr/bin/make -j15 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2022.5/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/mpi/CMakeFiles /build/reproducible-path/gromacs-2022.5/build/mpi//CMakeFiles/progress.marks /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 -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/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' -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/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/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 /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= +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= 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= -/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 /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/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/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/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= /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/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 && /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]: 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' /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 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]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -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 CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/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' 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[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]: 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/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/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/thread_mpi.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/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]: 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/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.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]: 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' -[ 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 -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 -[ 2%] Built target scanner 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 -[ 4%] Built target thread_mpi 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]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.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/mdrun_objlib.dir/build'. +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' -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]: 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' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 4%] 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]: 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 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' 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' 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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 0%] Built target scanner +[ 2%] Built target lmfit_objlib +[ 2%] Built target thread_mpi +[ 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 +[ 4%] Built target mdrun_objlib [ 6%] Built target linearalgebra -[ 6%] Built target release-version-info [ 6%] Built target view_objlib -[ 6%] Built target mdrun_objlib +[ 6%] Built target gmx_objlib +[ 6%] Built target release-version-info +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]: 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 -[ 6%] Built target gmx_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' @@ -298471,9 +298530,9 @@ 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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 97%] Built target gmx 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 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' @@ -298485,17 +298544,17 @@ 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' -[100%] Built target argon-forces-integration +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 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 @@ -299100,7 +299159,7 @@ -- Installing: /build/reproducible-path/gromacs-2022.5/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2022.5/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -j16 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2022.5/debian/tmp +/usr/bin/make -j15 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2022.5/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2022.5/build/mpi-dp//CMakeFiles/progress.marks @@ -299108,88 +299167,88 @@ 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 /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/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/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.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/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-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/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' +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= 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]: 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= 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/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-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/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= -/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-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' -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 +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/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' +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]: 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/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/depend 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 && /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' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: 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+/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/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/gromacs/linearalgebra/CMakeFiles/linearalgebra.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' -[ 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/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 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/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 linearalgebra 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' @@ -299230,17 +299289,17 @@ 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 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'api/nblib/samples/CMakeFiles/methane-water-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/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-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 @@ -299845,7 +299904,7 @@ -- Up-to-date: /build/reproducible-path/gromacs-2022.5/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2022.5/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -j16 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2022.5/debian/tmp +/usr/bin/make -j15 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2022.5/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/basic/CMakeFiles /build/reproducible-path/gromacs-2022.5/build/basic//CMakeFiles/progress.marks @@ -299853,93 +299912,93 @@ 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 -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 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 /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 -/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' -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 /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/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/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/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.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/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/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/linearalgebra 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/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[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/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/tng_io_obj.dir/build'. -make[3]: 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 -[ 0%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' 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/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs 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'/build/reproducible-path/gromacs-2022.5/build/basic' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.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/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' 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]: 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]: 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' +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/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 0%] Built target lmfit_objlib +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/programs/CMakeFiles/gmx_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' -[ 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 +/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' 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]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 2%] Built target lmfit_objlib +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 +[ 0%] Built target scanner +[ 0%] Built target gmx_objlib +[ 2%] Built target linearalgebra +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 2%] Built target release-version-info +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build [ 2%] Built target mdrun_objlib -[ 4%] Built target linearalgebra -[ 4%] Built target release-version-info -[ 4%] 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]: 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/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 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 [ 8%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /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/programs/CMakeFiles/view_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 10%] Built target view_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' /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'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 10%] Built target view_objlib [ 12%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' @@ -299952,27 +300011,27 @@ [ 95%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /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' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.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/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 /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/CMakeFiles/nblib.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 +/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' -make[3]: Nothing to be done for 'share/template/CMakeFiles/template.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/basic' +[ 95%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.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/api/nblib /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 97%] Built target template make[3]: Leaving 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 -[ 97%] Built target template -[ 97%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' 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' @@ -299985,15 +300044,15 @@ 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]: 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/methane-water-integration.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 api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -[100%] Built target methane-water-integration 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' +[100%] Built target methane-water-integration [100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/basic/CMakeFiles 0 @@ -300697,7 +300756,7 @@ -- Up-to-date: /build/reproducible-path/gromacs-2022.5/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2022.5/debian/tmp/usr/bin/gmx-completion-gmx.bash make[1]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -j16 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2022.5/debian/tmp +/usr/bin/make -j15 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2022.5/debian/tmp 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 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2022.5/build/basic-dp//CMakeFiles/progress.marks @@ -300705,88 +300764,88 @@ 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 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' 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 /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/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= +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/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 +/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/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 src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +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 -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= +/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/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/view_objlib.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 +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' +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]: 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' 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/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 CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: 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/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[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= +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/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]: 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' 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 /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/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' -/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/programs/CMakeFiles/mdrun_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/gromacs/CMakeFiles/thread_mpi.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' -/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/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build [ 0%] Built target scanner 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/CMakeFiles/tng_io_obj.dir/build'. +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' 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]: 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/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/basic-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/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 lmfit_objlib /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 0%] Built target mdrun_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' +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]: 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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 0%] Built target lmfit_objlib -[ 4%] Built target thread_mpi +[ 0%] Built target release-version-info +[ 2%] Built target linearalgebra +[ 2%] Built target mdrun_objlib +[ 6%] Built target thread_mpi +[ 8%] Built target tng_io_obj +[ 8%] Built target gmx_objlib +/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-dp' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build -[ 6%] Built target tng_io_obj -[ 6%] Built target release-version-info -[ 8%] 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/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' -[ 8%] Built target gmx_objlib +[ 10%] Built target view_objlib 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' @@ -300813,31 +300872,31 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-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/basic-dp' +[ 97%] Built target gmx 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]: 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' -[ 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/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]: 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= -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'. +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' 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 /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]: 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]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[100%] Built target methane-water-integration +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' [100%] Built target argon-forces-integration +[100%] Built target methane-water-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 @@ -301466,7 +301525,7 @@ 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 321218924 bytes or 306 MiB +Total size is 321230952 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. @@ -309899,18 +309958,18 @@ 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 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 +dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2022.5-2_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2022.5-2_amd64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2022.5-2_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2022.5-2_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2022.5-2_amd64.deb'. -dpkg-deb: building package 'libgromacs7-dbgsym' in '../libgromacs7-dbgsym_2022.5-2_amd64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2022.5-2_amd64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2022.5-2_amd64.deb'. +dpkg-deb: building package 'libgromacs7-dbgsym' in '../libgromacs7-dbgsym_2022.5-2_amd64.deb'. dpkg-deb: building package 'libgromacs7' in '../libgromacs7_2022.5-2_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2022.5-2_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2022.5-2_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2022.5-2_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2022.5-2_amd64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2022.5-2_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -309918,12 +309977,14 @@ 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/2889789/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2889789/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/861532 and its subdirectories -I: Current time: Fri Feb 28 09:55:47 -12 2025 -I: pbuilder-time-stamp: 1740779747 +I: removing directory /srv/workspace/pbuilder/2889789 and its subdirectories +I: Current time: Sun Jan 28 08:38:13 +14 2024 +I: pbuilder-time-stamp: 1706380693